N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide

C16H18BrClN2O — CID 104723753

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(C#N)CCCCCC2)cc1Cl
InChIInChI=1S/C16H18BrClN2O/c1-11-8-12(17)14(9-13(11)18)20-15(21)16(10-19)6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyCPGVPWFMQOGWSS-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.21
Rot. Bonds2

About N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide

N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide (PubChem CID 104723753) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide
PubChem CID104723753
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(C#N)CCCCCC2)cc1Cl
InChIInChI=1S/C16H18BrClN2O/c1-11-8-12(17)14(9-13(11)18)20-15(21)16(10-19)6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyCPGVPWFMQOGWSS-UHFFFAOYSA-N
XLogP5.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 51224336
N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 82706072
N-(2-chloro-5-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 107528618
N-(2-bromo-5-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 104723664
1-cyano-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 51246024
N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 107583609
N-(2-chloro-5-iodophenyl)-1-cyanocyclopentane-1-carboxamide
CID 113255375
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432
1-cyano-N-(4,5-dimethoxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 29240891
N-(2-bromo-3-chlorophenyl)-1-cyanocyclobutane-1-carboxamide
CID 103479524
N-(2-chloro-6-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 66257240
1-cyano-N-(2,3-dichlorophenyl)cyclopentane-1-carboxamide
CID 51246250

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide (CID 104723753) is N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide is Cc1cc(Br)c(NC(=O)C2(C#N)CCCCCC2)cc1Cl.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
The InChIKey is CPGVPWFMQOGWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-11-8-12(17)14(9-13(11)18)20-15(21)16(10-19)6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,20,21).
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide?
N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide has a molecular weight of 369.69 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide is sourced from PubChem (CID 104723753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).