2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile

C12H12BrNO2 — CID 117453047

IUPAC2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
SMILESCOc1cc(Br)c(C#N)cc1OC1CCC1
InChIInChI=1S/C12H12BrNO2/c1-15-11-6-10(13)8(7-14)5-12(11)16-9-3-2-4-9/h5-6,9H,2-4H2,1H3
InChIKeyAHINBRCSUXDVEO-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.26
Rot. Bonds3

About 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile

2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile (PubChem CID 117453047) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
PubChem CID117453047
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
SMILESCOc1cc(Br)c(C#N)cc1OC1CCC1
InChIInChI=1S/C12H12BrNO2/c1-15-11-6-10(13)8(7-14)5-12(11)16-9-3-2-4-9/h5-6,9H,2-4H2,1H3
InChIKeyAHINBRCSUXDVEO-UHFFFAOYSA-N
XLogP3.26
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile 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

2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile
CID 117494859
(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)methanamine
CID 117460840
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
3-(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)propan-1-amine
CID 117499889
2-(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)propan-1-amine
CID 117499903
N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]propan-2-amine
CID 976640
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
4-(2,5-dibromo-4-methoxyphenoxy)azepane
CID 79404103
(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile?
The IUPAC name of 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile (CID 117453047) is 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile?
The canonical SMILES for 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile is COc1cc(Br)c(C#N)cc1OC1CCC1.
What is the InChIKey of 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile?
The InChIKey is AHINBRCSUXDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-15-11-6-10(13)8(7-14)5-12(11)16-9-3-2-4-9/h5-6,9H,2-4H2,1H3.
What are the key properties of 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile?
2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile has a molecular weight of 282.14 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile is sourced from PubChem (CID 117453047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).