3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile

C11H11BrN2O — CID 82798190

IUPAC3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC(O)C2)c(Br)c1
InChIInChI=1S/C11H11BrN2O/c12-10-3-7(6-13)1-2-11(10)14-8-4-9(15)5-8/h1-3,8-9,14-15H,4-5H2
InChIKeyVGCLHZXMVQMXMJ-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.26
Rot. Bonds2

About 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile

3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile (PubChem CID 82798190) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
PubChem CID82798190
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC(O)C2)c(Br)c1
InChIInChI=1S/C11H11BrN2O/c12-10-3-7(6-13)1-2-11(10)14-8-4-9(15)5-8/h1-3,8-9,14-15H,4-5H2
InChIKeyVGCLHZXMVQMXMJ-UHFFFAOYSA-N
XLogP2.26
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 64502119
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3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
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4-[(2-aminocyclopentyl)amino]-3-bromobenzonitrile
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3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
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CID 103393107
3-bromo-4-[[3-(2-methylpropyl)cyclohexyl]amino]benzonitrile
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3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile
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4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
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3-bromo-4-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile (CID 82798190) is 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile is N#Cc1ccc(NC2CC(O)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile?
The InChIKey is VGCLHZXMVQMXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-10-3-7(6-13)1-2-11(10)14-8-4-9(15)5-8/h1-3,8-9,14-15H,4-5H2.
What are the key properties of 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile?
3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile has a molecular weight of 267.13 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile is sourced from PubChem (CID 82798190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).