N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C16H14BrNO — CID 64867228

IUPACN-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H14BrNO/c1-10-6-7-12(17)9-15(10)18-16(19)14-8-11-4-2-3-5-13(11)14/h2-7,9,14H,8H2,1H3,(H,18,19)
InChIKeyONNBIQOQRHBZNZ-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.04
Rot. Bonds2

About N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 64867228) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID64867228
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC NameN-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)C1Cc2ccccc21
InChIInChI=1S/C16H14BrNO/c1-10-6-7-12(17)9-15(10)18-16(19)14-8-11-4-2-3-5-13(11)14/h2-7,9,14H,8H2,1H3,(H,18,19)
InChIKeyONNBIQOQRHBZNZ-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(5-bromo-2-methylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60794002
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
CID 66394731
(2S)-N-(5-bromo-2-methylphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61178266
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid
CID 66395314
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946523
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261022
N-(5-bromo-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 43806366
N-(3-amino-2,6-dimethylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394720
N-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 43806476
N-[1-(3-bromophenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64856477
N-(2-amino-5-chlorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394332
N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64866155

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 64867228) is N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is Cc1ccc(Br)cc1NC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is ONNBIQOQRHBZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-10-6-7-12(17)9-15(10)18-16(19)14-8-11-4-2-3-5-13(11)14/h2-7,9,14H,8H2,1H3,(H,18,19).
What are the key properties of N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 64867228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).