4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile

C8H10N2 — CID 67338358

IUPAC4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile
SMILESCC1(N)C=CC(C#N)C=C1
InChIInChI=1S/C8H10N2/c1-8(10)4-2-7(6-9)3-5-8/h2-5,7H,10H2,1H3
InChIKeyXABTVKOMWGVURD-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.97
Rot. Bonds

About 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile

4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile (PubChem CID 67338358) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile
PubChem CID67338358
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile
SMILESCC1(N)C=CC(C#N)C=C1
InChIInChI=1S/C8H10N2/c1-8(10)4-2-7(6-9)3-5-8/h2-5,7H,10H2,1H3
InChIKeyXABTVKOMWGVURD-UHFFFAOYSA-N
XLogP0.97
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethylcyclohexa-2,5-diene-1,4-diamine
CID 21909468
(3E)-2-amino-2-(fluoromethyl)-3-pentenenitrile
CID 14597126
2-Fluoromethyl-2-amino-3-pentenenitrile
CID 54175747
2-Amino-2-(fluoromethyl)hex-3-enenitrile
CID 88751861
(Z)-2-amino-2-(fluoromethyl)pent-3-enenitrile
CID 91999097
(2E,4Z)-6-amino-6-methylhepta-2,4-dienenitrile
CID 130242971
6-Amino-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 153948627
2,4-Dimethylpent-3-en-2-amine;oxalonitrile
CID 174484550
(E)-6-amino-6-methylhept-3-enenitrile
CID 55290432

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile (CID 67338358) is 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile is CC1(N)C=CC(C#N)C=C1.
What is the InChIKey of 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is XABTVKOMWGVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-8(10)4-2-7(6-9)3-5-8/h2-5,7H,10H2,1H3.
What are the key properties of 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile?
4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 134.18 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylcyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 67338358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).