2-methoxy-4-propan-2-ylbenzonitrile

C11H13NO — CID 82490541

IUPAC2-methoxy-4-propan-2-ylbenzonitrile
SMILESCOc1cc(C(C)C)ccc1C#N
InChIInChI=1S/C11H13NO/c1-8(2)9-4-5-10(7-12)11(6-9)13-3/h4-6,8H,1-3H3
InChIKeyNJSVYOHSGLCTIS-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.69
Rot. Bonds2

About 2-methoxy-4-propan-2-ylbenzonitrile

2-methoxy-4-propan-2-ylbenzonitrile (PubChem CID 82490541) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-methoxy-4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-methoxy-4-propan-2-ylbenzonitrile
PubChem CID82490541
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-methoxy-4-propan-2-ylbenzonitrile
SMILESCOc1cc(C(C)C)ccc1C#N
InChIInChI=1S/C11H13NO/c1-8(2)9-4-5-10(7-12)11(6-9)13-3/h4-6,8H,1-3H3
InChIKeyNJSVYOHSGLCTIS-UHFFFAOYSA-N
XLogP2.69
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828140
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
4-cyano-3-methoxybenzoyl chloride
CID 45081742
2-methoxy-4-methylsulfanylbenzonitrile
CID 91881052
4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile
CID 172989867
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-propan-2-ylbenzonitrile?
The IUPAC name of 2-methoxy-4-propan-2-ylbenzonitrile (CID 82490541) is 2-methoxy-4-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-methoxy-4-propan-2-ylbenzonitrile?
The canonical SMILES for 2-methoxy-4-propan-2-ylbenzonitrile is COc1cc(C(C)C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-propan-2-ylbenzonitrile?
The InChIKey is NJSVYOHSGLCTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(2)9-4-5-10(7-12)11(6-9)13-3/h4-6,8H,1-3H3.
What are the key properties of 2-methoxy-4-propan-2-ylbenzonitrile?
2-methoxy-4-propan-2-ylbenzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-propan-2-ylbenzonitrile is sourced from PubChem (CID 82490541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).