2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one

C8H10N2O — CID 20516799

IUPAC2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C(C)=CC(=O)C(N)=C1C
InChIInChI=1S/C8H10N2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,9H,10H2,1-2H3/b9-7+
InChIKeySRZSUNOVAJBGMA-VQHVLOKHSA-N
MW150.18 g/mol
LogP0.77
Rot. Bonds

About 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one

2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20516799) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20516799
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C(C)=CC(=O)C(N)=C1C
InChIInChI=1S/C8H10N2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,9H,10H2,1-2H3/b9-7+
InChIKeySRZSUNOVAJBGMA-VQHVLOKHSA-N
XLogP0.77
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one (CID 20516799) is 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one is [H]/N=C1\C(C)=CC(=O)C(N)=C1C.
What is the InChIKey of 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is SRZSUNOVAJBGMA-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H10N2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,9H,10H2,1-2H3/b9-7+.
What are the key properties of 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 150.18 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-imino-3,5-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20516799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).