6-iminocyclohex-4-ene-1,3-dione

C6H5NO2 — CID 91609050

IUPAC6-iminocyclohex-4-ene-1,3-dione
SMILES[H]/N=C1\C=CC(=O)CC1=O
InChIInChI=1S/C6H5NO2/c7-5-2-1-4(8)3-6(5)9/h1-2,7H,3H2/b7-5+
InChIKeyKVPRYHNQDUPPPN-FNORWQNLSA-N
MW123.11 g/mol
LogP0.10
Rot. Bonds

About 6-iminocyclohex-4-ene-1,3-dione

6-iminocyclohex-4-ene-1,3-dione (PubChem CID 91609050) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 6-iminocyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-iminocyclohex-4-ene-1,3-dione
PubChem CID91609050
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name6-iminocyclohex-4-ene-1,3-dione
SMILES[H]/N=C1\C=CC(=O)CC1=O
InChIInChI=1S/C6H5NO2/c7-5-2-1-4(8)3-6(5)9/h1-2,7H,3H2/b7-5+
InChIKeyKVPRYHNQDUPPPN-FNORWQNLSA-N
XLogP0.10
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Dinitrosoresorcinol
CID 135523675
(2E,6Z)-2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
CID 135418501
2,4-Dinitrosobenzene-1,3-diol
CID 135436540
2,4-Dinitroso resorcinol
CID 135485325
Iminobenzoquinone
CID 21281702
2,6-Didiazocyclohex-4-ene-1,3-dione
CID 12395292
Diazo-2-cyclohexenone
CID 54099273
1,2-Benzoquinonimine
CID 57115097
Acetyl-p-benzoquinone imine
CID 57237125
N-chloroimino-p-benzoquinone
CID 69684561
o-Benzoquinonediimine
CID 123944705
Imino-2-cyclohexenone
CID 124028064

Frequently Asked Questions

What is the IUPAC name of 6-iminocyclohex-4-ene-1,3-dione?
The IUPAC name of 6-iminocyclohex-4-ene-1,3-dione (CID 91609050) is 6-iminocyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-iminocyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-iminocyclohex-4-ene-1,3-dione is [H]/N=C1\C=CC(=O)CC1=O.
What is the InChIKey of 6-iminocyclohex-4-ene-1,3-dione?
The InChIKey is KVPRYHNQDUPPPN-FNORWQNLSA-N. The full InChI is InChI=1S/C6H5NO2/c7-5-2-1-4(8)3-6(5)9/h1-2,7H,3H2/b7-5+.
What are the key properties of 6-iminocyclohex-4-ene-1,3-dione?
6-iminocyclohex-4-ene-1,3-dione has a molecular weight of 123.11 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iminocyclohex-4-ene-1,3-dione is sourced from PubChem (CID 91609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).