2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile

C13H16ClNO — CID 84798947

IUPAC2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile
SMILESCC(C)Oc1cc(C(C)(C)C#N)ccc1Cl
InChIInChI=1S/C13H16ClNO/c1-9(2)16-12-7-10(5-6-11(12)14)13(3,4)8-15/h5-7,9H,1-4H3
InChIKeyQWERHYWUURIWFQ-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.93
Rot. Bonds3

About 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile

2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile (PubChem CID 84798947) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile
PubChem CID84798947
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile
SMILESCC(C)Oc1cc(C(C)(C)C#N)ccc1Cl
InChIInChI=1S/C13H16ClNO/c1-9(2)16-12-7-10(5-6-11(12)14)13(3,4)8-15/h5-7,9H,1-4H3
InChIKeyQWERHYWUURIWFQ-UHFFFAOYSA-N
XLogP3.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
CID 69098681
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
1,4-dichloro-2-propan-2-yloxybenzene
CID 20527968
2-amino-3-(4-chloro-3-propan-2-yloxyphenyl)-3,3-difluoropropanoic acid
CID 135175221
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
2-amino-5-chloro-4-propan-2-yloxybenzonitrile
CID 20506444
2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
1-chloro-4-ethyl-2-propan-2-yloxybenzene;ethane
CID 143667993
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
CID 58298501
2,5-dichloro-4-propan-2-yloxyaniline
CID 84819900
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile (CID 84798947) is 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile is CC(C)Oc1cc(C(C)(C)C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile?
The InChIKey is QWERHYWUURIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9(2)16-12-7-10(5-6-11(12)14)13(3,4)8-15/h5-7,9H,1-4H3.
What are the key properties of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile?
2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile has a molecular weight of 237.73 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-propan-2-yloxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84798947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).