2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile

C15H16BrNO2 — CID 103556764

IUPAC2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile
SMILESCOC1(CC(=O)C(C#N)c2cccc(Br)c2)CCC1
InChIInChI=1S/C15H16BrNO2/c1-19-15(6-3-7-15)9-14(18)13(10-17)11-4-2-5-12(16)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyADUZMXRRAHPQFW-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.58
Rot. Bonds5

About 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile

2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile (PubChem CID 103556764) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile
PubChem CID103556764
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile
SMILESCOC1(CC(=O)C(C#N)c2cccc(Br)c2)CCC1
InChIInChI=1S/C15H16BrNO2/c1-19-15(6-3-7-15)9-14(18)13(10-17)11-4-2-5-12(16)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyADUZMXRRAHPQFW-UHFFFAOYSA-N
XLogP3.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile 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

methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179053
N-[(3-bromophenyl)methyl]-2-(1-methoxycyclobutyl)-N-methylacetamide
CID 103520091
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
N-[1-(3-aminophenyl)ethyl]-2-(1-methoxycyclobutyl)acetamide
CID 103555377
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
CID 43560772
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile?
The IUPAC name of 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile (CID 103556764) is 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile is COC1(CC(=O)C(C#N)c2cccc(Br)c2)CCC1.
What is the InChIKey of 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile?
The InChIKey is ADUZMXRRAHPQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-19-15(6-3-7-15)9-14(18)13(10-17)11-4-2-5-12(16)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile?
2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile has a molecular weight of 322.20 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile is sourced from PubChem (CID 103556764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).