4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile

C12H13BrN2O — CID 107797765

IUPAC4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
SMILESCOC1CC(Nc2cc(Br)ccc2C#N)C1
InChIInChI=1S/C12H13BrN2O/c1-16-11-5-10(6-11)15-12-4-9(13)3-2-8(12)7-14/h2-4,10-11,15H,5-6H2,1H3
InChIKeyIPPKXYVWFKSNKK-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.91
Rot. Bonds3

About 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile

4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile (PubChem CID 107797765) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
PubChem CID107797765
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
SMILESCOC1CC(Nc2cc(Br)ccc2C#N)C1
InChIInChI=1S/C12H13BrN2O/c1-16-11-5-10(6-11)15-12-4-9(13)3-2-8(12)7-14/h2-4,10-11,15H,5-6H2,1H3
InChIKeyIPPKXYVWFKSNKK-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
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ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
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4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
CID 107797519
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
4-bromo-2-(methylamino)benzonitrile
CID 24903089
2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
CID 112740196
4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile
CID 114902117
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 114902013
5-fluoro-2-[(3-methoxycyclopentyl)amino]benzonitrile
CID 103082053
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile (CID 107797765) is 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile is COC1CC(Nc2cc(Br)ccc2C#N)C1.
What is the InChIKey of 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile?
The InChIKey is IPPKXYVWFKSNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-16-11-5-10(6-11)15-12-4-9(13)3-2-8(12)7-14/h2-4,10-11,15H,5-6H2,1H3.
What are the key properties of 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile?
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile is sourced from PubChem (CID 107797765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).