3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one

C14H15N3O — CID 14670382

IUPAC3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2ccc(N)cc2)C(N)=C(C)C1=O
InChIInChI=1S/C14H15N3O/c1-8-7-12(13(16)9(2)14(8)18)17-11-5-3-10(15)4-6-11/h3-7H,15-16H2,1-2H3/b17-12+
InChIKeyOVUJFACIJACSCF-SFQUDFHCSA-N
MW241.29 g/mol
LogP2.10
Rot. Bonds1

About 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one

3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 14670382) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID14670382
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2ccc(N)cc2)C(N)=C(C)C1=O
InChIInChI=1S/C14H15N3O/c1-8-7-12(13(16)9(2)14(8)18)17-11-5-3-10(15)4-6-11/h3-7H,15-16H2,1-2H3/b17-12+
InChIKeyOVUJFACIJACSCF-SFQUDFHCSA-N
XLogP2.10
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 14670382) is 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=C/C(=N\c2ccc(N)cc2)C(N)=C(C)C1=O.
What is the InChIKey of 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is OVUJFACIJACSCF-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H15N3O/c1-8-7-12(13(16)9(2)14(8)18)17-11-5-3-10(15)4-6-11/h3-7H,15-16H2,1-2H3/b17-12+.
What are the key properties of 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one?
3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 241.29 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-aminophenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14670382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).