1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile

C11H10ClNO — CID 69108891

IUPAC1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1c(Cl)cccc1C1(C#N)CC1
InChIInChI=1S/C11H10ClNO/c1-14-10-8(3-2-4-9(10)12)11(7-13)5-6-11/h2-4H,5-6H2,1H3
InChIKeySQGZFVPGQDZKOP-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile

1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile (PubChem CID 69108891) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile
PubChem CID69108891
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1c(Cl)cccc1C1(C#N)CC1
InChIInChI=1S/C11H10ClNO/c1-14-10-8(3-2-4-9(10)12)11(7-13)5-6-11/h2-4H,5-6H2,1H3
InChIKeySQGZFVPGQDZKOP-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile (CID 69108891) is 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile is COc1c(Cl)cccc1C1(C#N)CC1.
What is the InChIKey of 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile?
The InChIKey is SQGZFVPGQDZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-14-10-8(3-2-4-9(10)12)11(7-13)5-6-11/h2-4H,5-6H2,1H3.
What are the key properties of 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile?
1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile has a molecular weight of 207.66 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 69108891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).