2-(3-acetyl-N-nitrosoanilino)acetic acid

C10H10N2O4 — CID 14984140

IUPAC2-(3-acetyl-N-nitrosoanilino)acetic acid
SMILESCC(=O)c1cccc(N(CC(=O)O)N=O)c1
InChIInChI=1S/C10H10N2O4/c1-7(13)8-3-2-4-9(5-8)12(11-16)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyVKWJMQBJRBUIJL-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.46
Rot. Bonds5

About 2-(3-acetyl-N-nitrosoanilino)acetic acid

2-(3-acetyl-N-nitrosoanilino)acetic acid (PubChem CID 14984140) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(3-acetyl-N-nitrosoanilino)acetic acid.

Molecular Properties

Compound Name2-(3-acetyl-N-nitrosoanilino)acetic acid
PubChem CID14984140
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2-(3-acetyl-N-nitrosoanilino)acetic acid
SMILESCC(=O)c1cccc(N(CC(=O)O)N=O)c1
InChIInChI=1S/C10H10N2O4/c1-7(13)8-3-2-4-9(5-8)12(11-16)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyVKWJMQBJRBUIJL-UHFFFAOYSA-N
XLogP1.46
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[carboxymethyl(nitroso)amino]benzoic acid
CID 71335763
4-(3-acetyl-N-methylanilino)butan-2-one
CID 117029542
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
2-(N,3-diacetylanilino)-N-phenylacetamide
CID 113175453
3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321334
1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone
CID 112514419
N'-(3-acetylphenyl)-N'-hydroxybutanediamide
CID 174524493
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527
N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]acetamide
CID 113175452
2-(3-acetyl-N-methylsulfonylanilino)-N-benzylacetamide
CID 5152281
2-[[3-(dimethylamino)benzoyl]-propylamino]acetic acid
CID 61012479
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-nitrosoanilino)acetic acid?
The IUPAC name of 2-(3-acetyl-N-nitrosoanilino)acetic acid (CID 14984140) is 2-(3-acetyl-N-nitrosoanilino)acetic acid.
What is the SMILES notation for 2-(3-acetyl-N-nitrosoanilino)acetic acid?
The canonical SMILES for 2-(3-acetyl-N-nitrosoanilino)acetic acid is CC(=O)c1cccc(N(CC(=O)O)N=O)c1.
What is the InChIKey of 2-(3-acetyl-N-nitrosoanilino)acetic acid?
The InChIKey is VKWJMQBJRBUIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7(13)8-3-2-4-9(5-8)12(11-16)6-10(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-(3-acetyl-N-nitrosoanilino)acetic acid?
2-(3-acetyl-N-nitrosoanilino)acetic acid has a molecular weight of 222.20 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-nitrosoanilino)acetic acid is sourced from PubChem (CID 14984140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).