3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid

C14H16N2O3 — CID 113477980

IUPAC3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CCC(CC)NC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-3-6-11(4-2)15-14(19)16-12-8-5-7-10(9-12)13(17)18/h1,5,7-9,11H,4,6H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyYNCLABPBKYKQDA-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.31
Rot. Bonds5

About 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid

3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 113477980) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID113477980
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CCC(CC)NC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-3-6-11(4-2)15-14(19)16-12-8-5-7-10(9-12)13(17)18/h1,5,7-9,11H,4,6H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyYNCLABPBKYKQDA-UHFFFAOYSA-N
XLogP2.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.31
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

1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
CID 115662873
1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662974
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662959
1-(3-benzoylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111453499
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663
3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid
CID 22905511
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 106232282
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide
CID 113477360
3-(2-bromobutanoylamino)benzoic acid
CID 62854835

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid (CID 113477980) is 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid is C#CCC(CC)NC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is YNCLABPBKYKQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-6-11(4-2)15-14(19)16-12-8-5-7-10(9-12)13(17)18/h1,5,7-9,11H,4,6H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid?
3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113477980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).