4-(aminomethyl)-2-iodo-5-methylbenzonitrile

C9H9IN2 — CID 171018933

IUPAC4-(aminomethyl)-2-iodo-5-methylbenzonitrile
SMILESCc1cc(C#N)c(I)cc1CN
InChIInChI=1S/C9H9IN2/c1-6-2-8(5-12)9(10)3-7(6)4-11/h2-3H,4,11H2,1H3
InChIKeyBCLWHUXFIRKDSH-UHFFFAOYSA-N
MW272.09 g/mol
LogP1.93
Rot. Bonds1

About 4-(aminomethyl)-2-iodo-5-methylbenzonitrile

4-(aminomethyl)-2-iodo-5-methylbenzonitrile (PubChem CID 171018933) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 4-(aminomethyl)-2-iodo-5-methylbenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-2-iodo-5-methylbenzonitrile
PubChem CID171018933
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name4-(aminomethyl)-2-iodo-5-methylbenzonitrile
SMILESCc1cc(C#N)c(I)cc1CN
InChIInChI=1S/C9H9IN2/c1-6-2-8(5-12)9(10)3-7(6)4-11/h2-3H,4,11H2,1H3
InChIKeyBCLWHUXFIRKDSH-UHFFFAOYSA-N
XLogP1.93
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
CID 134633432
(4-bromo-5-iodo-2-methylphenyl)methanamine
CID 171018168
4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
(5-bromo-4-iodo-2-methylphenyl)methanamine
CID 171018435
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
5-(aminomethyl)-3-iodo-2-methylbenzonitrile
CID 171018497
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
3-(aminomethyl)-5-iodo-2-methoxybenzonitrile
CID 171018808
5-(chloromethyl)-4-iodo-2-methylbenzonitrile
CID 171019934
4-(bromomethyl)-5-iodo-2-methylbenzonitrile
CID 171019657
(4-bromo-2-iodo-5-methylphenyl)methanamine
CID 171018926

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-iodo-5-methylbenzonitrile?
The IUPAC name of 4-(aminomethyl)-2-iodo-5-methylbenzonitrile (CID 171018933) is 4-(aminomethyl)-2-iodo-5-methylbenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-2-iodo-5-methylbenzonitrile?
The canonical SMILES for 4-(aminomethyl)-2-iodo-5-methylbenzonitrile is Cc1cc(C#N)c(I)cc1CN.
What is the InChIKey of 4-(aminomethyl)-2-iodo-5-methylbenzonitrile?
The InChIKey is BCLWHUXFIRKDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c1-6-2-8(5-12)9(10)3-7(6)4-11/h2-3H,4,11H2,1H3.
What are the key properties of 4-(aminomethyl)-2-iodo-5-methylbenzonitrile?
4-(aminomethyl)-2-iodo-5-methylbenzonitrile has a molecular weight of 272.09 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-iodo-5-methylbenzonitrile is sourced from PubChem (CID 171018933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).