2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid

C16H13BrN2O2 — CID 123484291

IUPAC2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid
SMILESN#Cc1ccc(NC(C(=O)O)C2C=CC=CC=C2)cc1Br
InChIInChI=1S/C16H13BrN2O2/c17-14-9-13(8-7-12(14)10-18)19-15(16(20)21)11-5-3-1-2-4-6-11/h1-9,11,15,19H,(H,20,21)
InChIKeyDZGQNFBKNHHGOJ-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.48
Rot. Bonds4

About 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid

2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid (PubChem CID 123484291) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid
PubChem CID123484291
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid
SMILESN#Cc1ccc(NC(C(=O)O)C2C=CC=CC=C2)cc1Br
InChIInChI=1S/C16H13BrN2O2/c17-14-9-13(8-7-12(14)10-18)19-15(16(20)21)11-5-3-1-2-4-6-11/h1-9,11,15,19H,(H,20,21)
InChIKeyDZGQNFBKNHHGOJ-UHFFFAOYSA-N
XLogP3.48
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-cyanoanilino)benzoic acid
CID 107275336
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
2-(3-bromo-4-cyanoanilino)-N-cyclopropylpropanamide
CID 107276659
2-bromo-4-(dicyclopropylmethylamino)benzonitrile
CID 107276087
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
N-(3-bromo-4-cyanophenyl)oxolane-3-carboxamide
CID 112736097
2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile
CID 114176994
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
2-bromo-4-[(2-methylcyclopropyl)amino]benzonitrile
CID 107276281
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
2-amino-N-(3-bromo-4-cyanophenyl)-3-cyclopropylpropanamide
CID 112736075
2-bromo-4-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzonitrile
CID 107276207

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid?
The IUPAC name of 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid (CID 123484291) is 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid.
What is the SMILES notation for 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid?
The canonical SMILES for 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid is N#Cc1ccc(NC(C(=O)O)C2C=CC=CC=C2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid?
The InChIKey is DZGQNFBKNHHGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-14-9-13(8-7-12(14)10-18)19-15(16(20)21)11-5-3-1-2-4-6-11/h1-9,11,15,19H,(H,20,21).
What are the key properties of 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid?
2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid has a molecular weight of 345.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid is sourced from PubChem (CID 123484291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).