2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid

C12H13ClN2O3 — CID 61193527

IUPAC2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
SMILESC=CCNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-2-6-14-12(18)15(8-11(16)17)10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,14,18)(H,16,17)
InChIKeyCUEOETPJINORRH-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.13
Rot. Bonds5

About 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid

2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid (PubChem CID 61193527) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
PubChem CID61193527
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
SMILESC=CCNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-2-6-14-12(18)15(8-11(16)17)10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,14,18)(H,16,17)
InChIKeyCUEOETPJINORRH-UHFFFAOYSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid
CID 106430803
2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
CID 61193082
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
CID 104763947
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid (CID 61193527) is 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid is C=CCNC(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid?
The InChIKey is CUEOETPJINORRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-2-6-14-12(18)15(8-11(16)17)10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,14,18)(H,16,17).
What are the key properties of 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid?
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid has a molecular weight of 268.70 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 61193527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).