CAS 1379342-46-7

1 2D Structure

CAS 1379342-46-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-carbamoylpyridine-4-carboxylate

2.1.2 InChI

InChI=1S/C8H8N2O3/c1-13-8(12)5-2-3-10-6(4-5)7(9)11/h2-4H,1H3,(H2,9,11)

2.1.3 InChI Key

YSNHRNLOZCAXBF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC(=NC=C1)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl13950719

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₈N₂O₃
Molecular Weight	180.16 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	82.3
Heavy Atom Count	13
Formal Charge	0
Complexity	217
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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