2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile

C12H12ClNO2 — CID 84798852

IUPAC2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(Cl)c1OC1CC1
InChIInChI=1S/C12H12ClNO2/c1-15-11-7-8(4-5-14)6-10(13)12(11)16-9-2-3-9/h6-7,9H,2-4H2,1H3
InChIKeyYXJGESOPTPNWQD-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.96
Rot. Bonds4

About 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile

2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile (PubChem CID 84798852) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
PubChem CID84798852
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(Cl)c1OC1CC1
InChIInChI=1S/C12H12ClNO2/c1-15-11-7-8(4-5-14)6-10(13)12(11)16-9-2-3-9/h6-7,9H,2-4H2,1H3
InChIKeyYXJGESOPTPNWQD-UHFFFAOYSA-N
XLogP2.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318
[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
CID 63937215
1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene
CID 64737673
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
CID 63556548
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
3-chloro-4-cyclopentyloxy-5-methoxyphenol
CID 84703480
3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
CID 54914834
[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134207
2-amino-1-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)ethanol
CID 117397818
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile (CID 84798852) is 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile is COc1cc(CC#N)cc(Cl)c1OC1CC1.
What is the InChIKey of 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile?
The InChIKey is YXJGESOPTPNWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-15-11-7-8(4-5-14)6-10(13)12(11)16-9-2-3-9/h6-7,9H,2-4H2,1H3.
What are the key properties of 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile?
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile is sourced from PubChem (CID 84798852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).