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

C13H13ClN2O3 — CID 106232020

IUPAC4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(14)5-6-10(11)12(17)18/h1,5-7,9H,4H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyGIEXUGVEXDAVMH-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.57
Rot. Bonds4

About 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid

4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 106232020) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID106232020
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(14)5-6-10(11)12(17)18/h1,5-7,9H,4H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyGIEXUGVEXDAVMH-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'}

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Related Compounds

5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232069
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 106232282
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (CID 106232020) is 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is C#CC(CC)NC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is GIEXUGVEXDAVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(14)5-6-10(11)12(17)18/h1,5-7,9H,4H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
4-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 4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106232020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).