2-chloro-6-pentan-3-yloxybenzonitrile

C12H14ClNO — CID 114322513

IUPAC2-chloro-6-pentan-3-yloxybenzonitrile
SMILESCCC(CC)Oc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClNO/c1-3-9(4-2)15-12-7-5-6-11(13)10(12)8-14/h5-7,9H,3-4H2,1-2H3
InChIKeyMRUOUSCWCRBMJU-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.78
Rot. Bonds4

About 2-chloro-6-pentan-3-yloxybenzonitrile

2-chloro-6-pentan-3-yloxybenzonitrile (PubChem CID 114322513) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-chloro-6-pentan-3-yloxybenzonitrile.

Molecular Properties

Compound Name2-chloro-6-pentan-3-yloxybenzonitrile
PubChem CID114322513
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-chloro-6-pentan-3-yloxybenzonitrile
SMILESCCC(CC)Oc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClNO/c1-3-9(4-2)15-12-7-5-6-11(13)10(12)8-14/h5-7,9H,3-4H2,1-2H3
InChIKeyMRUOUSCWCRBMJU-UHFFFAOYSA-N
XLogP3.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
2-chloro-6-hexoxybenzonitrile
CID 63513082
methyl 2-(3-chloro-2-cyanophenoxy)propanoate
CID 114322384
2-(3-chloro-2-cyanophenoxy)-2-fluoroacetic acid
CID 114322405
2-chloro-6-[(4-ethylphenyl)methoxy]benzonitrile
CID 114322559
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
2-(3-chloro-2-cyanophenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 114322624
(2-chloro-6-pentan-3-yloxyphenyl)methanol
CID 114320524
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
2-(3-chloro-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 113277246
2-chloro-6-(2-ethylsulfonylethoxy)benzonitrile
CID 113277263

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-pentan-3-yloxybenzonitrile?
The IUPAC name of 2-chloro-6-pentan-3-yloxybenzonitrile (CID 114322513) is 2-chloro-6-pentan-3-yloxybenzonitrile.
What is the SMILES notation for 2-chloro-6-pentan-3-yloxybenzonitrile?
The canonical SMILES for 2-chloro-6-pentan-3-yloxybenzonitrile is CCC(CC)Oc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-pentan-3-yloxybenzonitrile?
The InChIKey is MRUOUSCWCRBMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-3-9(4-2)15-12-7-5-6-11(13)10(12)8-14/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 2-chloro-6-pentan-3-yloxybenzonitrile?
2-chloro-6-pentan-3-yloxybenzonitrile has a molecular weight of 223.70 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-pentan-3-yloxybenzonitrile is sourced from PubChem (CID 114322513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).