4-(aminomethyl)-3-bromo-5-methoxybenzonitrile

C9H9BrN2O — CID 171014130

IUPAC4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Br)c1CN
InChIInChI=1S/C9H9BrN2O/c1-13-9-3-6(4-11)2-8(10)7(9)5-12/h2-3H,5,12H2,1H3
InChIKeyGDRCIRXNFGWKDX-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.79
Rot. Bonds2

About 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile

4-(aminomethyl)-3-bromo-5-methoxybenzonitrile (PubChem CID 171014130) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
PubChem CID171014130
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Br)c1CN
InChIInChI=1S/C9H9BrN2O/c1-13-9-3-6(4-11)2-8(10)7(9)5-12/h2-3H,5,12H2,1H3
InChIKeyGDRCIRXNFGWKDX-UHFFFAOYSA-N
XLogP1.79
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile?
The IUPAC name of 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile (CID 171014130) is 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile?
The canonical SMILES for 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile is COc1cc(C#N)cc(Br)c1CN.
What is the InChIKey of 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile?
The InChIKey is GDRCIRXNFGWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-13-9-3-6(4-11)2-8(10)7(9)5-12/h2-3H,5,12H2,1H3.
What are the key properties of 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile?
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile has a molecular weight of 241.09 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-bromo-5-methoxybenzonitrile is sourced from PubChem (CID 171014130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).