N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide

C16H19BrN2O — CID 107583609

IUPACN-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2(C#N)CCCCCC2)c1
InChIInChI=1S/C16H19BrN2O/c1-12-8-13(17)10-14(9-12)19-15(20)16(11-18)6-4-2-3-5-7-16/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyYZKAFAREEKZBLU-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.56
Rot. Bonds2

About N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide

N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide (PubChem CID 107583609) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
PubChem CID107583609
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2(C#N)CCCCCC2)c1
InChIInChI=1S/C16H19BrN2O/c1-12-8-13(17)10-14(9-12)19-15(20)16(11-18)6-4-2-3-5-7-16/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyYZKAFAREEKZBLU-UHFFFAOYSA-N
XLogP4.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432
N-(4-bromo-2-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 51224336
N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 104778651
1-cyano-N-(4-fluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 62812690
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319
N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 82706072
N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 104723753
1-cyano-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 51246024
1-cyano-N-(3-ethylphenyl)cyclohexane-1-carboxamide
CID 61458989
N-(4-bromo-2-fluorophenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458910
1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584340
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide (CID 107583609) is N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide is Cc1cc(Br)cc(NC(=O)C2(C#N)CCCCCC2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
The InChIKey is YZKAFAREEKZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-12-8-13(17)10-14(9-12)19-15(20)16(11-18)6-4-2-3-5-7-16/h8-10H,2-7H2,1H3,(H,19,20).
What are the key properties of N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide has a molecular weight of 335.25 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide is sourced from PubChem (CID 107583609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).