5-amino-6-iminocyclohexa-2,4-dien-1-one

C6H6N2O — CID 68656243

IUPAC5-amino-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C(=O)C=CC=C1N
InChIInChI=1S/C6H6N2O/c7-4-2-1-3-5(9)6(4)8/h1-3,8H,7H2/b8-6-
InChIKeyJRVAHUSKCNAJEY-VURMDHGXSA-N
MW122.13 g/mol
LogP-0.01
Rot. Bonds

About 5-amino-6-iminocyclohexa-2,4-dien-1-one

5-amino-6-iminocyclohexa-2,4-dien-1-one (PubChem CID 68656243) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 5-amino-6-iminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-amino-6-iminocyclohexa-2,4-dien-1-one
PubChem CID68656243
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name5-amino-6-iminocyclohexa-2,4-dien-1-one
SMILES[H]/N=C1\C(=O)C=CC=C1N
InChIInChI=1S/C6H6N2O/c7-4-2-1-3-5(9)6(4)8/h1-3,8H,7H2/b8-6-
InChIKeyJRVAHUSKCNAJEY-VURMDHGXSA-N
XLogP-0.01
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 5-amino-6-iminocyclohexa-2,4-dien-1-one (CID 68656243) is 5-amino-6-iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-amino-6-iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-amino-6-iminocyclohexa-2,4-dien-1-one is [H]/N=C1\C(=O)C=CC=C1N.
What is the InChIKey of 5-amino-6-iminocyclohexa-2,4-dien-1-one?
The InChIKey is JRVAHUSKCNAJEY-VURMDHGXSA-N. The full InChI is InChI=1S/C6H6N2O/c7-4-2-1-3-5(9)6(4)8/h1-3,8H,7H2/b8-6-.
What are the key properties of 5-amino-6-iminocyclohexa-2,4-dien-1-one?
5-amino-6-iminocyclohexa-2,4-dien-1-one has a molecular weight of 122.13 g/mol, XLogP of -0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 68656243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).