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

C16H12BrNO3 — CID 66394731

IUPAC2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H12BrNO3/c17-10-5-6-14(13(8-10)16(20)21)18-15(19)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7H2,(H,18,19)(H,20,21)
InChIKeyAOYQOWSZXNMMME-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.43
Rot. Bonds3

About 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid

2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid (PubChem CID 66394731) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid.

Molecular Properties

Compound Name2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
PubChem CID66394731
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H12BrNO3/c17-10-5-6-14(13(8-10)16(20)21)18-15(19)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7H2,(H,18,19)(H,20,21)
InChIKeyAOYQOWSZXNMMME-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

N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64867228
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid
CID 66395314
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid
CID 66395315
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83191690
N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911
N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64866155
N-(2-amino-5-chlorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394332
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid?
The IUPAC name of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid (CID 66394731) is 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid.
What is the SMILES notation for 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid?
The canonical SMILES for 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid is O=C(O)c1cc(Br)ccc1NC(=O)C1Cc2ccccc21.
What is the InChIKey of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid?
The InChIKey is AOYQOWSZXNMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-10-5-6-14(13(8-10)16(20)21)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 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid?
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-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 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid is sourced from PubChem (CID 66394731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).