4-(chloromethyl)-3-methoxy-5-methylbenzonitrile

C10H10ClNO — CID 171021005

IUPAC4-(chloromethyl)-3-methoxy-5-methylbenzonitrile
SMILESCOc1cc(C#N)cc(C)c1CCl
InChIInChI=1S/C10H10ClNO/c1-7-3-8(6-12)4-10(13-2)9(7)5-11/h3-4H,5H2,1-2H3
InChIKeyPMXVWTBEZWITCT-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.61
Rot. Bonds2

About 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile

4-(chloromethyl)-3-methoxy-5-methylbenzonitrile (PubChem CID 171021005) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile.

Molecular Properties

Compound Name4-(chloromethyl)-3-methoxy-5-methylbenzonitrile
PubChem CID171021005
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name4-(chloromethyl)-3-methoxy-5-methylbenzonitrile
SMILESCOc1cc(C#N)cc(C)c1CCl
InChIInChI=1S/C10H10ClNO/c1-7-3-8(6-12)4-10(13-2)9(7)5-11/h3-4H,5H2,1-2H3
InChIKeyPMXVWTBEZWITCT-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

4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
CID 171020302
CID 168890257
CID 168890257
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
ethyl 2-(4-cyano-2-hydroxy-6-methoxyphenyl)acetate
CID 134654711
ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
CID 134655167
2-chloro-4-(chloromethyl)-1-methoxy-3,5-dimethylbenzene
CID 22754053
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
CID 171020937
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile?
The IUPAC name of 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile (CID 171021005) is 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile.
What is the SMILES notation for 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile?
The canonical SMILES for 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile is COc1cc(C#N)cc(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile?
The InChIKey is PMXVWTBEZWITCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7-3-8(6-12)4-10(13-2)9(7)5-11/h3-4H,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3-methoxy-5-methylbenzonitrile?
4-(chloromethyl)-3-methoxy-5-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)-3-methoxy-5-methylbenzonitrile is sourced from PubChem (CID 171021005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).