3-(aminomethyl)-5-iodo-2-methoxybenzonitrile

C9H9IN2O — CID 171018808

IUPAC3-(aminomethyl)-5-iodo-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(I)cc1CN
InChIInChI=1S/C9H9IN2O/c1-13-9-6(4-11)2-8(10)3-7(9)5-12/h2-3H,4,11H2,1H3
InChIKeyWJFTVDPWXSBIOU-UHFFFAOYSA-N
MW288.09 g/mol
LogP1.63
Rot. Bonds2

About 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile

3-(aminomethyl)-5-iodo-2-methoxybenzonitrile (PubChem CID 171018808) has the molecular formula C9H9IN2O and a molecular weight of 288.09 g/mol. Its IUPAC name is 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-5-iodo-2-methoxybenzonitrile
PubChem CID171018808
Molecular FormulaC9H9IN2O
Molecular Weight288.09 g/mol
Exact Mass287.98
IUPAC Name3-(aminomethyl)-5-iodo-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(I)cc1CN
InChIInChI=1S/C9H9IN2O/c1-13-9-6(4-11)2-8(10)3-7(9)5-12/h2-3H,4,11H2,1H3
InChIKeyWJFTVDPWXSBIOU-UHFFFAOYSA-N
XLogP1.63
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)-5-iodo-2-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

3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
2-fluoro-5-iodo-3-methoxybenzonitrile
CID 131285030
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
4-(aminomethyl)-2-iodo-5-methylbenzonitrile
CID 171018933
3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride
CID 23346960
ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
CID 134614895
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile
CID 117292799
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
CID 135742992

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile?
The IUPAC name of 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile (CID 171018808) is 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile.
What is the SMILES notation for 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile?
The canonical SMILES for 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile is COc1c(C#N)cc(I)cc1CN.
What is the InChIKey of 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile?
The InChIKey is WJFTVDPWXSBIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O/c1-13-9-6(4-11)2-8(10)3-7(9)5-12/h2-3H,4,11H2,1H3.
What are the key properties of 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile?
3-(aminomethyl)-5-iodo-2-methoxybenzonitrile has a molecular weight of 288.09 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-iodo-2-methoxybenzonitrile is sourced from PubChem (CID 171018808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).