2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile

C10H12N2 — CID 89216420

IUPAC2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=CC=C=CC1N
InChIInChI=1S/C10H12N2/c1-10(2,7-11)8-5-3-4-6-9(8)12/h3,5-6,9H,12H2,1-2H3
InChIKeyRZCJDFFDMSDTCR-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.51
Rot. Bonds1

About 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile

2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile (PubChem CID 89216420) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile
PubChem CID89216420
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=CC=C=CC1N
InChIInChI=1S/C10H12N2/c1-10(2,7-11)8-5-3-4-6-9(8)12/h3,5-6,9H,12H2,1-2H3
InChIKeyRZCJDFFDMSDTCR-UHFFFAOYSA-N
XLogP1.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile (CID 89216420) is 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile is CC(C)(C#N)C1=CC=C=CC1N.
What is the InChIKey of 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile?
The InChIKey is RZCJDFFDMSDTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-10(2,7-11)8-5-3-4-6-9(8)12/h3,5-6,9H,12H2,1-2H3.
What are the key properties of 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile?
2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile has a molecular weight of 160.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminocyclohexa-1,3,4-trien-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 89216420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).