2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid

C14H15BrN2O3 — CID 106232534

IUPAC2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CCC)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-5-9(4-2)16-14(20)17-10-6-7-12(15)11(8-10)13(18)19/h2,6-9H,3,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZZBYSPDFSKNRAR-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.07
Rot. Bonds5

About 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid

2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 106232534) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID106232534
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CCC)NC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-5-9(4-2)16-14(20)17-10-6-7-12(15)11(8-10)13(18)19/h2,6-9H,3,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZZBYSPDFSKNRAR-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.07
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

3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
CID 103520645
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
CID 113480363
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid (CID 106232534) is 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid is C#CC(CCC)NC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is ZZBYSPDFSKNRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-5-9(4-2)16-14(20)17-10-6-7-12(15)11(8-10)13(18)19/h2,6-9H,3,5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106232534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).