2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid

C12H13ClN2O3 — CID 79263379

IUPAC2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-2-5-15(7-11(16)17)8-3-4-9(12(14)18)10(13)6-8/h2-4,6H,1,5,7H2,(H2,14,18)(H,16,17)
InChIKeyWFYTZBPPKNAFNG-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.52
Rot. Bonds6

About 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid

2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid (PubChem CID 79263379) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid
PubChem CID79263379
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-2-5-15(7-11(16)17)8-3-4-9(12(14)18)10(13)6-8/h2-4,6H,1,5,7H2,(H2,14,18)(H,16,17)
InChIKeyWFYTZBPPKNAFNG-UHFFFAOYSA-N
XLogP1.52
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid
CID 79263128
2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid
CID 79265429
2-(4-carbamoyl-3-chloro-N-methylanilino)acetic acid
CID 62944660
2-[(3-carbamoyl-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79263862
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid
CID 102669043
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
2-chloro-4-(diethylamino)benzoic acid
CID 62945761

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid?
The IUPAC name of 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid (CID 79263379) is 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid.
What is the SMILES notation for 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid?
The canonical SMILES for 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid is C=CCN(CC(=O)O)c1ccc(C(N)=O)c(Cl)c1.
What is the InChIKey of 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid?
The InChIKey is WFYTZBPPKNAFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-2-5-15(7-11(16)17)8-3-4-9(12(14)18)10(13)6-8/h2-4,6H,1,5,7H2,(H2,14,18)(H,16,17).
What are the key properties of 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid?
2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid has a molecular weight of 268.70 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid is sourced from PubChem (CID 79263379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).