4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid

C16H12BrNO3 — CID 66395314

IUPAC4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C16H12BrNO3/c17-13-8-10(16(20)21)5-6-14(13)18-15(19)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7H2,(H,18,19)(H,20,21)
InChIKeyOTWFBYSSNZHEMQ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.43
Rot. Bonds3

About 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid

4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid (PubChem CID 66395314) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid.

Molecular Properties

Compound Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid
PubChem CID66395314
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C16H12BrNO3/c17-13-8-10(16(20)21)5-6-14(13)18-15(19)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7H2,(H,18,19)(H,20,21)
InChIKeyOTWFBYSSNZHEMQ-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid
CID 66395315
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
CID 66394731
N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64867228
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 82789255
N-(2-bromo-4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 81267883
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
N-(2-amino-5-chlorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394332
N-(3-acetylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64857039
N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
3-bromo-4-[(2-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 106740129

Frequently Asked Questions

What is the IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid?
The IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid (CID 66395314) is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid.
What is the SMILES notation for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid?
The canonical SMILES for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid is O=C(O)c1ccc(NC(=O)C2Cc3ccccc32)c(Br)c1.
What is the InChIKey of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid?
The InChIKey is OTWFBYSSNZHEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-13-8-10(16(20)21)5-6-14(13)18-15(19)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7H2,(H,18,19)(H,20,21).
What are the key properties of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid?
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid is sourced from PubChem (CID 66395314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).