ethane;2-iodo-4-methylbenzonitrile

C10H12IN — CID 143801639

IUPACethane;2-iodo-4-methylbenzonitrile
SMILESCC.Cc1ccc(C#N)c(I)c1
InChIInChI=1S/C8H6IN.C2H6/c1-6-2-3-7(5-10)8(9)4-6;1-2/h2-4H,1H3;1-2H3
InChIKeyDULUIOFDYCHYPL-UHFFFAOYSA-N
MW273.12 g/mol
LogP3.50
Rot. Bonds

About ethane;2-iodo-4-methylbenzonitrile

ethane;2-iodo-4-methylbenzonitrile (PubChem CID 143801639) has the molecular formula C10H12IN and a molecular weight of 273.12 g/mol. Its IUPAC name is ethane;2-iodo-4-methylbenzonitrile.

Molecular Properties

Compound Nameethane;2-iodo-4-methylbenzonitrile
PubChem CID143801639
Molecular FormulaC10H12IN
Molecular Weight273.12 g/mol
Exact Mass273.00
IUPAC Nameethane;2-iodo-4-methylbenzonitrile
SMILESCC.Cc1ccc(C#N)c(I)c1
InChIInChI=1S/C8H6IN.C2H6/c1-6-2-3-7(5-10)8(9)4-6;1-2/h2-4H,1H3;1-2H3
InChIKeyDULUIOFDYCHYPL-UHFFFAOYSA-N
XLogP3.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-4-methylbenzonitrile
CID 23395165
2,4-diiodobenzonitrile
CID 11199048
2-chloro-3-iodo-5-methylbenzonitrile
CID 166637915
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
(2-iodo-4-methylphenyl)cyanamide
CID 54590722
CID 89010691
CID 89010691
2-bromo-5-methylbenzonitrile
CID 12557201
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
2-cyano-5-methylbenzoic acid
CID 66570727
2-(2-fluoro-5-methylphenyl)-4-methylbenzonitrile
CID 172915416
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560

Frequently Asked Questions

What is the IUPAC name of ethane;2-iodo-4-methylbenzonitrile?
The IUPAC name of ethane;2-iodo-4-methylbenzonitrile (CID 143801639) is ethane;2-iodo-4-methylbenzonitrile.
What is the SMILES notation for ethane;2-iodo-4-methylbenzonitrile?
The canonical SMILES for ethane;2-iodo-4-methylbenzonitrile is CC.Cc1ccc(C#N)c(I)c1.
What is the InChIKey of ethane;2-iodo-4-methylbenzonitrile?
The InChIKey is DULUIOFDYCHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN.C2H6/c1-6-2-3-7(5-10)8(9)4-6;1-2/h2-4H,1H3;1-2H3.
What are the key properties of ethane;2-iodo-4-methylbenzonitrile?
ethane;2-iodo-4-methylbenzonitrile has a molecular weight of 273.12 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-iodo-4-methylbenzonitrile is sourced from PubChem (CID 143801639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).