(2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid

C12H10N2O4 — CID 87898509

IUPAC(2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid
SMILESO=CN[C@H](C(=O)O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H10N2O4/c15-6-13-10(12(17)18)9-5-7-3-1-2-4-8(7)11(16)14-9/h1-6,10H,(H,13,15)(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyKHKNJKVHWOKRMM-JTQLQIEISA-N
MW246.22 g/mol
LogP0.40
Rot. Bonds4

About (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid

(2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid (PubChem CID 87898509) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid
PubChem CID87898509
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name(2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid
SMILESO=CN[C@H](C(=O)O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H10N2O4/c15-6-13-10(12(17)18)9-5-7-3-1-2-4-8(7)11(16)14-9/h1-6,10H,(H,13,15)(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyKHKNJKVHWOKRMM-JTQLQIEISA-N
XLogP0.40
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-formamido-2-naphthalen-1-ylacetic acid
CID 63689501
2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284483
4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid
CID 82667154
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
2-formamido-2-thiophen-2-ylacetic acid
CID 21492681
N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
1-oxo-N-pyrrolidin-3-yl-2H-isoquinoline-3-carboxamide
CID 119449475
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid?
The IUPAC name of (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid (CID 87898509) is (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid?
The canonical SMILES for (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid is O=CN[C@H](C(=O)O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid?
The InChIKey is KHKNJKVHWOKRMM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10N2O4/c15-6-13-10(12(17)18)9-5-7-3-1-2-4-8(7)11(16)14-9/h1-6,10H,(H,13,15)(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid?
(2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid has a molecular weight of 246.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formamido-2-(1-oxo-2H-isoquinolin-3-yl)acetic acid is sourced from PubChem (CID 87898509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).