2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid

C11H9N3O3 — CID 84626498

IUPAC2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid
SMILESN#Cc1ccc2c(c1)NC(CC(=O)O)C(=O)N2
InChIInChI=1S/C11H9N3O3/c12-5-6-1-2-7-8(3-6)13-9(4-10(15)16)11(17)14-7/h1-3,9,13H,4H2,(H,14,17)(H,15,16)
InChIKeyRRZRKQIOBQCTPB-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.77
Rot. Bonds2

About 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid

2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid (PubChem CID 84626498) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid
PubChem CID84626498
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid
SMILESN#Cc1ccc2c(c1)NC(CC(=O)O)C(=O)N2
InChIInChI=1S/C11H9N3O3/c12-5-6-1-2-7-8(3-6)13-9(4-10(15)16)11(17)14-7/h1-3,9,13H,4H2,(H,14,17)(H,15,16)
InChIKeyRRZRKQIOBQCTPB-UHFFFAOYSA-N
XLogP0.77
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylsulfanylethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carbonitrile
CID 104715993
2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid
CID 82184609
2-oxo-3-thiophen-2-yl-3,4-dihydro-1H-quinoxaline-6-carbonitrile
CID 113444626
3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
CID 79290535
2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84626835
3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
N-(2-cyanophenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 681566
2-(5-chloro-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid
CID 84635467
6-fluoro-3-(hydroxymethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 130943924
3-(2-oxobutyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 71363678
ethyl 2-(7-methoxy-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 13155666
3-amino-2-oxo-3,4-dihydro-1H-quinoline-7-carbonitrile
CID 78166490

Frequently Asked Questions

What is the IUPAC name of 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid?
The IUPAC name of 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid (CID 84626498) is 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid?
The canonical SMILES for 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid is N#Cc1ccc2c(c1)NC(CC(=O)O)C(=O)N2.
What is the InChIKey of 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid?
The InChIKey is RRZRKQIOBQCTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-5-6-1-2-7-8(3-6)13-9(4-10(15)16)11(17)14-7/h1-3,9,13H,4H2,(H,14,17)(H,15,16).
What are the key properties of 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid?
2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid has a molecular weight of 231.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyano-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid is sourced from PubChem (CID 84626498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).