5-(1-chloroethyl)-2-methoxybenzonitrile

C10H10ClNO — CID 86111325

IUPAC5-(1-chloroethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(C)Cl)cc1C#N
InChIInChI=1S/C10H10ClNO/c1-7(11)8-3-4-10(13-2)9(5-8)6-12/h3-5,7H,1-2H3
InChIKeyJUVNMCLLDITLHI-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.87
Rot. Bonds2

About 5-(1-chloroethyl)-2-methoxybenzonitrile

5-(1-chloroethyl)-2-methoxybenzonitrile (PubChem CID 86111325) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 5-(1-chloroethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(1-chloroethyl)-2-methoxybenzonitrile
PubChem CID86111325
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name5-(1-chloroethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(C)Cl)cc1C#N
InChIInChI=1S/C10H10ClNO/c1-7(11)8-3-4-10(13-2)9(5-8)6-12/h3-5,7H,1-2H3
InChIKeyJUVNMCLLDITLHI-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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

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4-(1-chloroethyl)-1-methoxy-2-methylbenzene
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5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
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5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
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3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
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4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(1-chloroethyl)-2-methoxybenzonitrile (CID 86111325) is 5-(1-chloroethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(1-chloroethyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(1-chloroethyl)-2-methoxybenzonitrile is COc1ccc(C(C)Cl)cc1C#N.
What is the InChIKey of 5-(1-chloroethyl)-2-methoxybenzonitrile?
The InChIKey is JUVNMCLLDITLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7(11)8-3-4-10(13-2)9(5-8)6-12/h3-5,7H,1-2H3.
What are the key properties of 5-(1-chloroethyl)-2-methoxybenzonitrile?
5-(1-chloroethyl)-2-methoxybenzonitrile has a molecular weight of 195.65 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 86111325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).