3-bromo-4-(cyclooctanecarbonylamino)benzoic acid

C16H20BrNO3 — CID 65019429

IUPAC3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCCCC2)c(Br)c1
InChIInChI=1S/C16H20BrNO3/c17-13-10-12(16(20)21)8-9-14(13)18-15(19)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,18,19)(H,20,21)
InChIKeyYDBMAHILZWLSFK-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.45
Rot. Bonds3

About 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid

3-bromo-4-(cyclooctanecarbonylamino)benzoic acid (PubChem CID 65019429) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
PubChem CID65019429
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCCCC2)c(Br)c1
InChIInChI=1S/C16H20BrNO3/c17-13-10-12(16(20)21)8-9-14(13)18-15(19)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,18,19)(H,20,21)
InChIKeyYDBMAHILZWLSFK-UHFFFAOYSA-N
XLogP4.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
N-(4-amino-2-bromophenyl)cyclohexanecarboxamide
CID 1133414
N-(2-bromo-4-methylphenyl)cyclohexanecarboxamide
CID 3728666
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 106740129
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
CID 104517641
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
N-(2-bromophenyl)cyclopentanecarboxamide
CID 1228174
N-(2-bromo-5-chlorophenyl)cyclohexanecarboxamide
CID 81272184
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid
CID 66395314

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid (CID 65019429) is 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)C2CCCCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid?
The InChIKey is YDBMAHILZWLSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-13-10-12(16(20)21)8-9-14(13)18-15(19)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid?
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid has a molecular weight of 354.24 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclooctanecarbonylamino)benzoic acid is sourced from PubChem (CID 65019429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).