(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium

C8H10NO+ — CID 91233341

IUPAC(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC1=CC(=[NH2+])C=C(C)C1=O
InChIInChI=1S/C8H9NO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9H,1-2H3/p+1
InChIKeyISDOHCQSDKUSMT-UHFFFAOYSA-O
MW136.17 g/mol
LogP-0.34
Rot. Bonds

About (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium

(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium (PubChem CID 91233341) has the molecular formula C8H10NO+ and a molecular weight of 136.17 g/mol. Its IUPAC name is (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium.

Molecular Properties

Compound Name(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium
PubChem CID91233341
Molecular FormulaC8H10NO+
Molecular Weight136.17 g/mol
Exact Mass136.08
IUPAC Name(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC1=CC(=[NH2+])C=C(C)C1=O
InChIInChI=1S/C8H9NO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9H,1-2H3/p+1
InChIKeyISDOHCQSDKUSMT-UHFFFAOYSA-O
XLogP-0.34
TPSA42.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

Diethylquinoneimine
CID 150565
4-Methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 267144
N-Acetyl-3,5-dimethyl-4-benzoquinone imine
CID 126483
2,5-Cyclohexadien-1-one, 3,5-dimethyl-4-imino-
CID 3076715
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Methylbenzoquinone monoimine
CID 20516795
Acetyl-p-benzoquinone imine
CID 57237125
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
(4Z)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 5972573
(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
CID 123392429
2,6-Diisopropyl-4-iminocyclohexa-2,5-dien-1-one
CID 129747366

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The IUPAC name of (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium (CID 91233341) is (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium.
What is the SMILES notation for (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The canonical SMILES for (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium is CC1=CC(=[NH2+])C=C(C)C1=O.
What is the InChIKey of (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
The InChIKey is ISDOHCQSDKUSMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9NO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9H,1-2H3/p+1.
What are the key properties of (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium?
(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium has a molecular weight of 136.17 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanium is sourced from PubChem (CID 91233341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).