2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione

C9H9NO3 — CID 154720167

IUPAC2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(/C(C)=N/O)=CC1=O
InChIInChI=1S/C9H9NO3/c1-5-3-9(12)7(4-8(5)11)6(2)10-13/h3-4,13H,1-2H3/b10-6+
InChIKeyLXUPPOWOGVHVJX-UXBLZVDNSA-N
MW179.17 g/mol
LogP0.86
Rot. Bonds1

About 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 154720167) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID154720167
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(/C(C)=N/O)=CC1=O
InChIInChI=1S/C9H9NO3/c1-5-3-9(12)7(4-8(5)11)6(2)10-13/h3-4,13H,1-2H3/b10-6+
InChIKeyLXUPPOWOGVHVJX-UXBLZVDNSA-N
XLogP0.86
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 267144
Acetyl-p-benzoquinone imine
CID 57237125
(4Z)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 5972573
(4Z)-4-[(acetyloxy)imino]-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 5922570
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 917195
3-methyl-1,4-benzoquinone-4-(O-acetyloxime)
CID 2849434
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 5419009
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 44188501
[(4-Acetylcyclohexa-2,4-dien-1-ylidene)amino] hypobromite
CID 53870620
[(4-Propanoylcyclohexa-2,4-dien-1-ylidene)amino] hypobromite
CID 53874027
1-(4-Methoxyiminocyclohexa-1,5-dien-1-yl)ethanone
CID 53916875
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 154720167) is 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(/C(C)=N/O)=CC1=O.
What is the InChIKey of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LXUPPOWOGVHVJX-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H9NO3/c1-5-3-9(12)7(4-8(5)11)6(2)10-13/h3-4,13H,1-2H3/b10-6+.
What are the key properties of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 179.17 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 154720167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).