2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid

C14H16N2O3 — CID 106232672

IUPAC2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CCC)NC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-3-7-10(4-2)15-14(19)16-12-9-6-5-8-11(12)13(17)18/h2,5-6,8-10H,3,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZHCQNTKFMJARBP-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.31
Rot. Bonds5

About 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid

2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 106232672) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID106232672
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CCC)NC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-3-7-10(4-2)15-14(19)16-12-9-6-5-8-11(12)13(17)18/h2,5-6,8-10H,3,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZHCQNTKFMJARBP-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

2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
CID 103520645
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232069
2-(hexan-3-ylamino)benzoic acid
CID 62230532
phenyl N-hex-1-yn-3-ylcarbamate
CID 103528912
(2S)-2-amino-N-hex-1-yn-3-yl-3-phenylpropanamide
CID 106230687
2-(2-chlorophenyl)-N-hex-1-yn-3-ylacetamide
CID 103528530

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid (CID 106232672) is 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid is C#CC(CCC)NC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is ZHCQNTKFMJARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-7-10(4-2)15-14(19)16-12-9-6-5-8-11(12)13(17)18/h2,5-6,8-10H,3,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
2-(hex-1-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 2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106232672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).