5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile

C12H12ClNO — CID 81358653

IUPAC5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C2CC2CCl)cc1C#N
InChIInChI=1S/C12H12ClNO/c1-15-12-3-2-8(4-10(12)7-14)11-5-9(11)6-13/h2-4,9,11H,5-6H2,1H3
InChIKeyAQCFIYCIEHWDHZ-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.91
Rot. Bonds3

About 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile

5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile (PubChem CID 81358653) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
PubChem CID81358653
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C2CC2CCl)cc1C#N
InChIInChI=1S/C12H12ClNO/c1-15-12-3-2-8(4-10(12)7-14)11-5-9(11)6-13/h2-4,9,11H,5-6H2,1H3
InChIKeyAQCFIYCIEHWDHZ-UHFFFAOYSA-N
XLogP2.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.91
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

2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
1-[2-(chloromethyl)cyclopropyl]-2,3,4-trimethoxybenzene
CID 81358770
2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile
CID 65336216
2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile
CID 65336360
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
CID 65341186
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile
CID 65336214
2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
CID 65341167
5-(3-cyclopropyl-5-imino-2-oxoimidazolidin-4-yl)-2-methoxybenzonitrile
CID 138388750
2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile
CID 65336556

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile (CID 81358653) is 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile is COc1ccc(C2CC2CCl)cc1C#N.
What is the InChIKey of 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile?
The InChIKey is AQCFIYCIEHWDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-15-12-3-2-8(4-10(12)7-14)11-5-9(11)6-13/h2-4,9,11H,5-6H2,1H3.
What are the key properties of 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile?
5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile has a molecular weight of 221.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile is sourced from PubChem (CID 81358653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).