4-(chloromethyl)-3-ethylbenzonitrile

C10H10ClN — CID 91883782

IUPAC4-(chloromethyl)-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1CCl
InChIInChI=1S/C10H10ClN/c1-2-9-5-8(7-12)3-4-10(9)6-11/h3-5H,2,6H2,1H3
InChIKeyYTDDOPBVIQQGFF-UHFFFAOYSA-N
MW179.65 g/mol
LogP2.86
Rot. Bonds2

About 4-(chloromethyl)-3-ethylbenzonitrile

4-(chloromethyl)-3-ethylbenzonitrile (PubChem CID 91883782) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 4-(chloromethyl)-3-ethylbenzonitrile.

Molecular Properties

Compound Name4-(chloromethyl)-3-ethylbenzonitrile
PubChem CID91883782
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name4-(chloromethyl)-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1CCl
InChIInChI=1S/C10H10ClN/c1-2-9-5-8(7-12)3-4-10(9)6-11/h3-5H,2,6H2,1H3
InChIKeyYTDDOPBVIQQGFF-UHFFFAOYSA-N
XLogP2.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(chloromethyl)benzonitrile
CID 154362906
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile
CID 91883787
4-(difluoromethyl)-3-ethylbenzonitrile
CID 171631043
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
azane;1-(chloromethyl)-4-ethyl-2,3-dimethylbenzene
CID 66619297
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
methyl N-(4-cyano-2-ethylphenyl)carbamate
CID 154930446
1-(chloromethyl)-2-ethylbenzene
CID 524243

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-ethylbenzonitrile?
The IUPAC name of 4-(chloromethyl)-3-ethylbenzonitrile (CID 91883782) is 4-(chloromethyl)-3-ethylbenzonitrile.
What is the SMILES notation for 4-(chloromethyl)-3-ethylbenzonitrile?
The canonical SMILES for 4-(chloromethyl)-3-ethylbenzonitrile is CCc1cc(C#N)ccc1CCl.
What is the InChIKey of 4-(chloromethyl)-3-ethylbenzonitrile?
The InChIKey is YTDDOPBVIQQGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-2-9-5-8(7-12)3-4-10(9)6-11/h3-5H,2,6H2,1H3.
What are the key properties of 4-(chloromethyl)-3-ethylbenzonitrile?
4-(chloromethyl)-3-ethylbenzonitrile has a molecular weight of 179.65 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-ethylbenzonitrile is sourced from PubChem (CID 91883782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).