3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

C12H11ClN2O3 — CID 79271626

IUPAC3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-2-5-14-7-11(16)15-10-4-3-8(12(17)18)6-9(10)13/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyHCYKVXIVHIFXAZ-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.20
Rot. Bonds5

About 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (PubChem CID 79271626) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
PubChem CID79271626
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-2-5-14-7-11(16)15-10-4-3-8(12(17)18)6-9(10)13/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18)
InChIKeyHCYKVXIVHIFXAZ-UHFFFAOYSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
N-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908681
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 114003942
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
CID 106215260
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271990
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide
CID 112722706
N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287467
N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287636
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (CID 79271626) is 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is C#CCNCC(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The InChIKey is HCYKVXIVHIFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-5-14-7-11(16)15-10-4-3-8(12(17)18)6-9(10)13/h1,3-4,6,14H,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid has a molecular weight of 266.68 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 79271626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).