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

C16H12ClNO3 — CID 66395315

IUPAC4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H12ClNO3/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)
InChIKeyXJGDREHTXAZQJS-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.32
Rot. Bonds3

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

4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid (PubChem CID 66395315) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid
PubChem CID66395315
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H12ClNO3/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)
InChIKeyXJGDREHTXAZQJS-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.32
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-bromobenzoic acid
CID 66395314
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
CID 66394731
3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid
CID 107854704
N-(2-amino-5-chlorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394332
N-(4-chloro-3-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394969
N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64867228
N-(3-acetylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64857039
4-[(4-aminooxolane-3-carbonyl)amino]-3-chlorobenzoic acid
CID 66238111
N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chlorobenzoic acid
CID 103869601
3-chloro-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80722030

Frequently Asked Questions

What is the IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid?
The IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid (CID 66395315) is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid?
The canonical SMILES for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid is O=C(O)c1ccc(NC(=O)C2Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid?
The InChIKey is XJGDREHTXAZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/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-chlorobenzoic acid?
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-chlorobenzoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.32, 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-chlorobenzoic acid is sourced from PubChem (CID 66395315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).