acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium

C9H12NO+ — CID 123406376

IUPACacetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC(=O)/[NH+]=C1\C=CCC(C)=C1
InChIInChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3,5-6H,4H2,1-2H3/p+1/b10-9+
InChIKeyVYWMISDMLIVDLQ-MDZDMXLPSA-O
MW150.20 g/mol
LogP-0.04
Rot. Bonds

About acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium

acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium (PubChem CID 123406376) has the molecular formula C9H12NO+ and a molecular weight of 150.20 g/mol. Its IUPAC name is acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium.

Molecular Properties

Compound Nameacetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium
PubChem CID123406376
Molecular FormulaC9H12NO+
Molecular Weight150.20 g/mol
Exact Mass150.09
IUPAC Nameacetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium
SMILESCC(=O)/[NH+]=C1\C=CCC(C)=C1
InChIInChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3,5-6H,4H2,1-2H3/p+1/b10-9+
InChIKeyVYWMISDMLIVDLQ-MDZDMXLPSA-O
XLogP-0.04
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 59850016
N-(4-methylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 12504459
Acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium
CID 123629921
Acetyl-(3-methylcyclohexa-2,4-dien-1-ylidene)azanium
CID 123751970
5-Methylindol-1-ium-2-one
CID 149346009
2,2-dimethyl-3H-pyridine-6-carboxamide
CID 175290506
N-cyclohexa-2,5-dien-1-ylideneacetamide
CID 86008157
N-(4-methylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 100944528
N-(3-methylcyclohexa-2,5-dien-1-ylidene)acetamide
CID 123406377
N-(3-methylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 123751971

Frequently Asked Questions

What is the IUPAC name of acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium?
The IUPAC name of acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium (CID 123406376) is acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium.
What is the SMILES notation for acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium?
The canonical SMILES for acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium is CC(=O)/[NH+]=C1\C=CCC(C)=C1.
What is the InChIKey of acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium?
The InChIKey is VYWMISDMLIVDLQ-MDZDMXLPSA-O. The full InChI is InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3,5-6H,4H2,1-2H3/p+1/b10-9+.
What are the key properties of acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium?
acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium has a molecular weight of 150.20 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium is sourced from PubChem (CID 123406376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).