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

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CID 727103
N-(3-bromo-5-phenylphenyl)-2,2-dimethylpropanamide
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N-(4-bromophenyl)-3,3-dicyano-3-(cyclohex-1-en-1-yl)propanamide
CID 129748219
2-(3-bromophenyl)-N-(3-cyano-4-fluorophenyl)cyclopropane-1-carboxamide
CID 60241687
1-cyano-N-(2-fluoro-5-methylphenyl)cycloheptane-1-carboxamide
CID 61829048
N-(4-bromo-2-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 61829186
N-(5-bromo-2-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 61829432
N-(2-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 61831153
N-(5-bromo-2-fluorophenyl)-1-cyanocyclohexane-1-carboxamide
CID 61831945
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CID 61846664

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).