4-(chloromethyl)-5-methoxy-2-methylbenzonitrile

C10H10ClNO — CID 171020937

IUPAC4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
SMILESCOc1cc(C#N)c(C)cc1CCl
InChIInChI=1S/C10H10ClNO/c1-7-3-8(5-11)10(13-2)4-9(7)6-12/h3-4H,5H2,1-2H3
InChIKeyCEIFQHKLXHKJLI-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.61
Rot. Bonds2

About 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile

4-(chloromethyl)-5-methoxy-2-methylbenzonitrile (PubChem CID 171020937) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
PubChem CID171020937
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
SMILESCOc1cc(C#N)c(C)cc1CCl
InChIInChI=1S/C10H10ClNO/c1-7-3-8(5-11)10(13-2)4-9(7)6-12/h3-4H,5H2,1-2H3
InChIKeyCEIFQHKLXHKJLI-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
5-(chloromethyl)-4-iodo-2-methylbenzonitrile
CID 171019934
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
4-cyano-2-methoxy-5-methylbenzenesulfonamide
CID 171026986
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
CID 82469330
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile?
The IUPAC name of 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile (CID 171020937) is 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile.
What is the SMILES notation for 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile?
The canonical SMILES for 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile is COc1cc(C#N)c(C)cc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile?
The InChIKey is CEIFQHKLXHKJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7-3-8(5-11)10(13-2)4-9(7)6-12/h3-4H,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile?
4-(chloromethyl)-5-methoxy-2-methylbenzonitrile has a molecular weight of 195.65 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methoxy-2-methylbenzonitrile is sourced from PubChem (CID 171020937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).