2-(1-methoxy-2-methylpropan-2-yl)benzonitrile

Name: 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₅NO — CID 115110865

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-(1-methoxy-2-methylpropan-2-yl)benzonitrile

SMILESCOCC(C)(C)c1ccccc1C#N

InChIInChI=1S/C12H15NO/c1-12(2,9-14-3)11-7-5-4-6-10(11)8-13/h4-7H,9H2,1-3H3

InChIKeyAPTLEMPGXJTNST-UHFFFAOYSA-N

MW189.26 g/mol

LogP2.48

Rot. Bonds3

About 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile

2-(1-methoxy-2-methylpropan-2-yl)benzonitrile (PubChem CID 115110865) has the molecular formula C₁₂H₁₅NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile.

Molecular Properties

Compound Name	2-(1-methoxy-2-methylpropan-2-yl)benzonitrile
PubChem CID	115110865
Molecular Formula	C₁₂H₁₅NO
Molecular Weight	189.26 g/mol
Exact Mass	189.12
IUPAC Name	2-(1-methoxy-2-methylpropan-2-yl)benzonitrile
SMILES	COCC(C)(C)c1ccccc1C#N
InChI	InChI=1S/C12H15NO/c1-12(2,9-14-3)11-7-5-4-6-10(11)8-13/h4-7H,9H2,1-3H3
InChIKey	APTLEMPGXJTNST-UHFFFAOYSA-N
XLogP	2.48
TPSA	33.02 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.26
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?

The IUPAC name of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile (CID 115110865) is 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile.

What is the SMILES notation for 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?

The canonical SMILES for 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile is COCC(C)(C)c1ccccc1C#N.

What is the InChIKey of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?

The InChIKey is APTLEMPGXJTNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,9-14-3)11-7-5-4-6-10(11)8-13/h4-7H,9H2,1-3H3.

What are the key properties of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?

2-(1-methoxy-2-methylpropan-2-yl)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile is sourced from PubChem (CID 115110865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 115110865 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.