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

C14H14Br2N2O3 — CID 106232388

IUPAC3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CCC)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H14Br2N2O3/c1-3-5-9(4-2)17-14(21)18-12-10(13(19)20)6-8(15)7-11(12)16/h2,6-7,9H,3,5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyKORNLSVPMFMVSJ-UHFFFAOYSA-N
MW418.09 g/mol
LogP3.83
Rot. Bonds5

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

3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 106232388) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID106232388
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CCC)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H14Br2N2O3/c1-3-5-9(4-2)17-14(21)18-12-10(13(19)20)6-8(15)7-11(12)16/h2,6-7,9H,3,5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyKORNLSVPMFMVSJ-UHFFFAOYSA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
CID 106232988
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
CID 103520645
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
3,5-dibromo-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431244
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid (CID 106232388) is 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid is C#CC(CCC)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is KORNLSVPMFMVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-3-5-9(4-2)17-14(21)18-12-10(13(19)20)6-8(15)7-11(12)16/h2,6-7,9H,3,5H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid?
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid has a molecular weight of 418.09 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106232388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).