acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium

C9H12NO+ — CID 123629921

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

About acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium

acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium (PubChem CID 123629921) has the molecular formula C9H12NO+ and a molecular weight of 150.20 g/mol. Its IUPAC name is acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium.

Molecular Properties

Compound Nameacetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium
PubChem CID123629921
Molecular FormulaC9H12NO+
Molecular Weight150.20 g/mol
Exact Mass150.09
IUPAC Nameacetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium
SMILESCC(=O)/[NH+]=C1\C=CC=C(C)C1
InChIInChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-5H,6H2,1-2H3/p+1/b10-9+
InChIKeyPYPNAYLGKWPBFU-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-[6-(oxomethylidene)cyclohexa-2,4-dien-1-ylidene]acetamide
CID 134893326
N-(4-methylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 12504459
N-(5-methylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 90448187
Acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium
CID 123406376
Acetyl-(3-methylcyclohexa-2,4-dien-1-ylidene)azanium
CID 123751970
4,7-Dimethylindol-1-ium-2-one
CID 142362216
5-Methylindol-1-ium-2-one
CID 149346009
Indol-1-ium-2-one
CID 153278873
N-(3-iodo-6-methylidenecyclohexa-2,4-dien-1-ylidene)acetamide
CID 163949491
N-cyclohexa-2,4-dien-1-ylideneacetamide
CID 434721
CID 5477792
CID 5477792

Frequently Asked Questions

What is the IUPAC name of acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium?
The IUPAC name of acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium (CID 123629921) is acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium.
What is the SMILES notation for acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium?
The canonical SMILES for acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium is CC(=O)/[NH+]=C1\C=CC=C(C)C1.
What is the InChIKey of acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium?
The InChIKey is PYPNAYLGKWPBFU-MDZDMXLPSA-O. The full InChI is InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-5H,6H2,1-2H3/p+1/b10-9+.
What are the key properties of acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium?
acetyl-(5-methylcyclohexa-2,4-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-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium is sourced from PubChem (CID 123629921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).