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

C9H12N2O2 — CID 139630165

IUPAC4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=C(C#N)C=CC(N)(OC)C1
InChIInChI=1S/C9H12N2O2/c1-12-8-5-9(11,13-2)4-3-7(8)6-10/h3-4H,5,11H2,1-2H3
InChIKeyJEXGHNGFIYQBHG-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.67
Rot. Bonds2

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

4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile (PubChem CID 139630165) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile
PubChem CID139630165
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=C(C#N)C=CC(N)(OC)C1
InChIInChI=1S/C9H12N2O2/c1-12-8-5-9(11,13-2)4-3-7(8)6-10/h3-4H,5,11H2,1-2H3
InChIKeyJEXGHNGFIYQBHG-UHFFFAOYSA-N
XLogP0.67
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile (CID 139630165) is 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile is COC1=C(C#N)C=CC(N)(OC)C1.
What is the InChIKey of 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is JEXGHNGFIYQBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-12-8-5-9(11,13-2)4-3-7(8)6-10/h3-4H,5,11H2,1-2H3.
What are the key properties of 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile?
4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 139630165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).