(3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

C7H6NO2+ — CID 134860494

IUPAC(3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[NH2+]=C1C=C(C=O)C=CC1=O
InChIInChI=1S/C7H5NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,8H/p+1
InChIKeyBPPUYAKCBXXIGS-UHFFFAOYSA-O
MW136.13 g/mol
LogP-1.55
Rot. Bonds1

About (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium

(3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (PubChem CID 134860494) has the molecular formula C7H6NO2+ and a molecular weight of 136.13 g/mol. Its IUPAC name is (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.

Molecular Properties

Compound Name(3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
PubChem CID134860494
Molecular FormulaC7H6NO2+
Molecular Weight136.13 g/mol
Exact Mass136.04
IUPAC Name(3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[NH2+]=C1C=C(C=O)C=CC1=O
InChIInChI=1S/C7H5NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,8H/p+1
InChIKeyBPPUYAKCBXXIGS-UHFFFAOYSA-O
XLogP-1.55
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Iminocyclohexa-2,4-dien-1-one
CID 15903259
3-Imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 89387721
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
6-Iminocyclohexa-1,3-diene-1-carbaldehyde
CID 22919033
4-Diazocyclohexa-1,5-diene-1-carbaldehyde
CID 53665800
3-Imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde;iron
CID 89387762
5,6-Diiminocyclohexa-1,3-diene-1-carbaldehyde
CID 89745851
6-Imino-3-methylcyclohexa-2,4-dien-1-one
CID 130027521
2-(4-Diazocyclohexa-1,5-dien-1-yl)-2-oxoacetaldehyde
CID 141283534
3-Acetyl-6-iminocyclohexa-2,4-dien-1-one
CID 141435489
5-Imino-6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 142986425
[(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium
CID 143207420

Frequently Asked Questions

What is the IUPAC name of (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The IUPAC name of (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium (CID 134860494) is (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium.
What is the SMILES notation for (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The canonical SMILES for (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is [NH2+]=C1C=C(C=O)C=CC1=O.
What is the InChIKey of (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
The InChIKey is BPPUYAKCBXXIGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,8H/p+1.
What are the key properties of (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium?
(3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium has a molecular weight of 136.13 g/mol, XLogP of -1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium is sourced from PubChem (CID 134860494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).