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

C9H9IN2 — CID 171018497

IUPAC5-(aminomethyl)-3-iodo-2-methylbenzonitrile
SMILESCc1c(I)cc(CN)cc1C#N
InChIInChI=1S/C9H9IN2/c1-6-8(5-12)2-7(4-11)3-9(6)10/h2-3H,4,11H2,1H3
InChIKeyDYHCBZJGHOATIS-UHFFFAOYSA-N
MW272.09 g/mol
LogP1.93
Rot. Bonds1

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

5-(aminomethyl)-3-iodo-2-methylbenzonitrile (PubChem CID 171018497) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 5-(aminomethyl)-3-iodo-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-3-iodo-2-methylbenzonitrile
PubChem CID171018497
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name5-(aminomethyl)-3-iodo-2-methylbenzonitrile
SMILESCc1c(I)cc(CN)cc1C#N
InChIInChI=1S/C9H9IN2/c1-6-8(5-12)2-7(4-11)3-9(6)10/h2-3H,4,11H2,1H3
InChIKeyDYHCBZJGHOATIS-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

4-(aminomethyl)-2-iodo-5-methylbenzonitrile
CID 171018933
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012664
5-(aminooxymethyl)-2,3-dimethylbenzonitrile
CID 117277341
methyl 2-[4-(aminomethyl)-2-cyano-6-methylphenyl]acetate
CID 134635179
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
4-(aminomethyl)-2-cyano-6-hydroxybenzoic acid
CID 118844827
2-amino-5-iodo-4-methylbenzonitrile
CID 147196701
6-(aminomethyl)-2-(difluoromethyl)-3-methylpyridine-4-carbonitrile
CID 130078176
methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
CID 131301308
5-(aminomethyl)-2-(2-methyl-4-pyridinyl)benzonitrile
CID 164941096

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-iodo-2-methylbenzonitrile?
The IUPAC name of 5-(aminomethyl)-3-iodo-2-methylbenzonitrile (CID 171018497) is 5-(aminomethyl)-3-iodo-2-methylbenzonitrile.
What is the SMILES notation for 5-(aminomethyl)-3-iodo-2-methylbenzonitrile?
The canonical SMILES for 5-(aminomethyl)-3-iodo-2-methylbenzonitrile is Cc1c(I)cc(CN)cc1C#N.
What is the InChIKey of 5-(aminomethyl)-3-iodo-2-methylbenzonitrile?
The InChIKey is DYHCBZJGHOATIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c1-6-8(5-12)2-7(4-11)3-9(6)10/h2-3H,4,11H2,1H3.
What are the key properties of 5-(aminomethyl)-3-iodo-2-methylbenzonitrile?
5-(aminomethyl)-3-iodo-2-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 5-(aminomethyl)-3-iodo-2-methylbenzonitrile is sourced from PubChem (CID 171018497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).