5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid

C13H13ClN2O3 — CID 106232202

IUPAC5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-3-9(4-2)15-13(19)16-11-6-5-8(14)7-10(11)12(17)18/h1,5-7,9H,4H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyQVNLYUQXHJMXKO-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid

5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 106232202) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID106232202
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-3-9(4-2)15-13(19)16-11-6-5-8(14)7-10(11)12(17)18/h1,5-7,9H,4H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyQVNLYUQXHJMXKO-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (CID 106232202) is 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is C#CC(CC)NC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is QVNLYUQXHJMXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-9(4-2)15-13(19)16-11-6-5-8(14)7-10(11)12(17)18/h1,5-7,9H,4H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid has a molecular weight of 280.71 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106232202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).