4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile

C16H15BrN2O — CID 107797227

IUPAC4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
SMILESCC1CC1c1ccc(CNc2cc(Br)ccc2C#N)o1
InChIInChI=1S/C16H15BrN2O/c1-10-6-14(10)16-5-4-13(20-16)9-19-15-7-12(17)3-2-11(15)8-18/h2-5,7,10,14,19H,6,9H2,1H3
InChIKeyNUYRQYXUCLMIJW-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.65
Rot. Bonds4

About 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile

4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile (PubChem CID 107797227) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
PubChem CID107797227
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
SMILESCC1CC1c1ccc(CNc2cc(Br)ccc2C#N)o1
InChIInChI=1S/C16H15BrN2O/c1-10-6-14(10)16-5-4-13(20-16)9-19-15-7-12(17)3-2-11(15)8-18/h2-5,7,10,14,19H,6,9H2,1H3
InChIKeyNUYRQYXUCLMIJW-UHFFFAOYSA-N
XLogP4.65
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile (CID 107797227) is 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile is CC1CC1c1ccc(CNc2cc(Br)ccc2C#N)o1.
What is the InChIKey of 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
The InChIKey is NUYRQYXUCLMIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-10-6-14(10)16-5-4-13(20-16)9-19-15-7-12(17)3-2-11(15)8-18/h2-5,7,10,14,19H,6,9H2,1H3.
What are the key properties of 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile?
4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 107797227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).