3-(hex-4-ynoylamino)benzoic acid

C13H13NO3 — CID 2168045

IUPAC3-(hex-4-ynoylamino)benzoic acid
SMILESCC#CCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13NO3/c1-2-3-4-8-12(15)14-11-7-5-6-10(9-11)13(16)17/h5-7,9H,4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyJWEKUSIKBDGEPU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.13
Rot. Bonds4

About 3-(hex-4-ynoylamino)benzoic acid

3-(hex-4-ynoylamino)benzoic acid (PubChem CID 2168045) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(hex-4-ynoylamino)benzoic acid.

Molecular Properties

Compound Name3-(hex-4-ynoylamino)benzoic acid
PubChem CID2168045
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(hex-4-ynoylamino)benzoic acid
SMILESCC#CCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13NO3/c1-2-3-4-8-12(15)14-11-7-5-6-10(9-11)13(16)17/h5-7,9H,4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyJWEKUSIKBDGEPU-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)hex-4-ynamide
CID 71177408
ethane;N-phenylhex-4-ynamide
CID 91335104
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446
3-(but-2-ynoylamino)benzoic acid
CID 107986423
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-(hex-4-yn-2-ylamino)benzoic acid
CID 57082596
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973

Frequently Asked Questions

What is the IUPAC name of 3-(hex-4-ynoylamino)benzoic acid?
The IUPAC name of 3-(hex-4-ynoylamino)benzoic acid (CID 2168045) is 3-(hex-4-ynoylamino)benzoic acid.
What is the SMILES notation for 3-(hex-4-ynoylamino)benzoic acid?
The canonical SMILES for 3-(hex-4-ynoylamino)benzoic acid is CC#CCCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(hex-4-ynoylamino)benzoic acid?
The InChIKey is JWEKUSIKBDGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-3-4-8-12(15)14-11-7-5-6-10(9-11)13(16)17/h5-7,9H,4,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(hex-4-ynoylamino)benzoic acid?
3-(hex-4-ynoylamino)benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-4-ynoylamino)benzoic acid is sourced from PubChem (CID 2168045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).