2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile

C12H12ClNO — CID 84788345

IUPAC2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile
SMILESN#CCc1cccc(OCC2CC2)c1Cl
InChIInChI=1S/C12H12ClNO/c13-12-10(6-7-14)2-1-3-11(12)15-8-9-4-5-9/h1-3,9H,4-6,8H2
InChIKeyHRLDVULBXYUVKQ-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.19
Rot. Bonds4

About 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile

2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile (PubChem CID 84788345) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile
PubChem CID84788345
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile
SMILESN#CCc1cccc(OCC2CC2)c1Cl
InChIInChI=1S/C12H12ClNO/c13-12-10(6-7-14)2-1-3-11(12)15-8-9-4-5-9/h1-3,9H,4-6,8H2
InChIKeyHRLDVULBXYUVKQ-UHFFFAOYSA-N
XLogP3.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(piperidin-4-ylmethoxy)phenyl]acetonitrile
CID 170886397
1-[2-chloro-3-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 117352245
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile
CID 67301356
2-[3-(aminomethyl)-2-chlorophenoxy]acetonitrile
CID 131209243
2-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-methylpropan-1-ol
CID 117390108
2-[2-(cyclobutylmethoxy)-4,5-dimethylphenyl]acetonitrile
CID 84792905
2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile
CID 84807749
[1-[2-chloro-3-(cyclopropylmethoxy)phenyl]cyclopentyl]methanamine
CID 117448998
1-[2-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethanol
CID 117392899
3-(cycloheptylmethoxy)pyridine-2-carbonitrile
CID 114083871
2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458882

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile (CID 84788345) is 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile is N#CCc1cccc(OCC2CC2)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile?
The InChIKey is HRLDVULBXYUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-12-10(6-7-14)2-1-3-11(12)15-8-9-4-5-9/h1-3,9H,4-6,8H2.
What are the key properties of 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile?
2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile has a molecular weight of 221.69 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile is sourced from PubChem (CID 84788345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).