3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid

C15H17Br2NO3 — CID 63405452

IUPAC3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1NC(=O)C1CCCCCC1
InChIInChI=1S/C15H17Br2NO3/c16-10-7-11(15(20)21)13(12(17)8-10)18-14(19)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,18,19)(H,20,21)
InChIKeyPDHKWGCBYZINFY-UHFFFAOYSA-N
MW419.11 g/mol
LogP4.82
Rot. Bonds3

About 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid

3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid (PubChem CID 63405452) has the molecular formula C15H17Br2NO3 and a molecular weight of 419.11 g/mol. Its IUPAC name is 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
PubChem CID63405452
Molecular FormulaC15H17Br2NO3
Molecular Weight419.11 g/mol
Exact Mass416.96
IUPAC Name3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1NC(=O)C1CCCCCC1
InChIInChI=1S/C15H17Br2NO3/c16-10-7-11(15(20)21)13(12(17)8-10)18-14(19)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,18,19)(H,20,21)
InChIKeyPDHKWGCBYZINFY-UHFFFAOYSA-N
XLogP4.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,5-dibromo-2-(cycloheptanecarbonylamino)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

3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824438
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
N-(4-amino-2,6-dibromophenyl)cycloheptanecarboxamide
CID 62586302
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788349
3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63112365
(3S)-N-(2,4,6-tribromophenyl)piperidine-3-carboxamide
CID 28992192
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid (CID 63405452) is 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid is O=C(O)c1cc(Br)cc(Br)c1NC(=O)C1CCCCCC1.
What is the InChIKey of 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid?
The InChIKey is PDHKWGCBYZINFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO3/c16-10-7-11(15(20)21)13(12(17)8-10)18-14(19)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,18,19)(H,20,21).
What are the key properties of 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid?
3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid has a molecular weight of 419.11 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid is sourced from PubChem (CID 63405452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).