N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide

C14H15BrN2O — CID 80501438

IUPACN-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(C#N)CC(C)C2)cc1Br
InChIInChI=1S/C14H15BrN2O/c1-9-6-14(7-9,8-16)13(18)17-11-4-3-10(2)12(15)5-11/h3-5,9H,6-7H2,1-2H3,(H,17,18)
InChIKeyAOUVXBPVUCIMTK-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.64
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide

N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide (PubChem CID 80501438) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
PubChem CID80501438
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC NameN-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(C#N)CC(C)C2)cc1Br
InChIInChI=1S/C14H15BrN2O/c1-9-6-14(7-9,8-16)13(18)17-11-4-3-10(2)12(15)5-11/h3-5,9H,6-7H2,1-2H3,(H,17,18)
InChIKeyAOUVXBPVUCIMTK-UHFFFAOYSA-N
XLogP3.64
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-N-(4-fluoro-3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 114839825
1-cyano-N-(3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80501151
N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80593348
N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 107790779
1-cyano-3-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80501128
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337
1-cyano-N-(2,6-dichloro-3-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80599416
1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80500942
N-(3-bromo-4-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 104778651
N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
CID 115184554
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319
1-cyano-3-methyl-N-quinolin-3-ylcyclobutane-1-carboxamide
CID 80502360

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide (CID 80501438) is N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide is Cc1ccc(NC(=O)C2(C#N)CC(C)C2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The InChIKey is AOUVXBPVUCIMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-9-6-14(7-9,8-16)13(18)17-11-4-3-10(2)12(15)5-11/h3-5,9H,6-7H2,1-2H3,(H,17,18).
What are the key properties of N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide has a molecular weight of 307.19 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80501438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).