N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide

C14H15BrN2O — CID 115183329

IUPACN-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
SMILESCc1ccc(Br)cc1CNC(=O)C1(C#N)CCC1
InChIInChI=1S/C14H15BrN2O/c1-10-3-4-12(15)7-11(10)8-17-13(18)14(9-16)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyIHOZHIWTHOLWEO-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.07
Rot. Bonds3

About N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide

N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide (PubChem CID 115183329) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
PubChem CID115183329
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC NameN-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
SMILESCc1ccc(Br)cc1CNC(=O)C1(C#N)CCC1
InChIInChI=1S/C14H15BrN2O/c1-10-3-4-12(15)7-11(10)8-17-13(18)14(9-16)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyIHOZHIWTHOLWEO-UHFFFAOYSA-N
XLogP3.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-N-[(2,4-dimethylphenyl)methyl]cyclopentane-1-carboxamide
CID 47162656
N-(4-bromo-2-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 51224336
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183319
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432
1-cyano-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 78995295
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929246
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 78994573
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
1-cyano-N-[[2-(hydroxymethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 110908761
1-cyano-N-[2-(3-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 78994342
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
The IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide (CID 115183329) is N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide is Cc1ccc(Br)cc1CNC(=O)C1(C#N)CCC1.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
The InChIKey is IHOZHIWTHOLWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-10-3-4-12(15)7-11(10)8-17-13(18)14(9-16)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide has a molecular weight of 307.19 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 115183329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).