2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid

C12H11ClN2O3 — CID 79273233

IUPAC2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1cccc(Cl)c1C(N)=O
InChIInChI=1S/C12H11ClN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h1,3-5H,6-7H2,(H2,14,18)(H,16,17)
InChIKeyGQRRAAHVBWJMAZ-UHFFFAOYSA-N
MW266.68 g/mol
LogP0.96
Rot. Bonds5

About 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid

2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid (PubChem CID 79273233) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
PubChem CID79273233
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1cccc(Cl)c1C(N)=O
InChIInChI=1S/C12H11ClN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h1,3-5H,6-7H2,(H2,14,18)(H,16,17)
InChIKeyGQRRAAHVBWJMAZ-UHFFFAOYSA-N
XLogP0.96
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamoyl-3-chloro-N-ethylanilino)acetic acid
CID 55079550
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
CID 58135098
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid
CID 79273239
2,6-dichlorobenzamide;hydrochloride
CID 172775002
2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid
CID 79273859
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid
CID 62502073
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081
2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 114880155
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?
The IUPAC name of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid (CID 79273233) is 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid.
What is the SMILES notation for 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?
The canonical SMILES for 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid is C#CCN(CC(=O)O)c1cccc(Cl)c1C(N)=O.
What is the InChIKey of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?
The InChIKey is GQRRAAHVBWJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h1,3-5H,6-7H2,(H2,14,18)(H,16,17).
What are the key properties of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?
2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid has a molecular weight of 266.68 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid is sourced from PubChem (CID 79273233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).