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

C9H9FNO+ — CID 59850016

IUPACacetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
SMILESC=C1C=C/C(=[NH+]\C(C)=O)C(F)=C1
InChIInChI=1S/C9H8FNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1H2,2H3/p+1/b11-9+
InChIKeyQWORESCEAPYPDD-PKNBQFBNSA-O
MW166.17 g/mol
LogP0.03
Rot. Bonds

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

acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium (PubChem CID 59850016) has the molecular formula C9H9FNO+ and a molecular weight of 166.17 g/mol. Its IUPAC name is acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium.

Molecular Properties

Compound Nameacetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
PubChem CID59850016
Molecular FormulaC9H9FNO+
Molecular Weight166.17 g/mol
Exact Mass166.07
IUPAC Nameacetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
SMILESC=C1C=C/C(=[NH+]\C(C)=O)C(F)=C1
InChIInChI=1S/C9H8FNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1H2,2H3/p+1/b11-9+
InChIKeyQWORESCEAPYPDD-PKNBQFBNSA-O
XLogP0.03
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 50.03
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

N-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)acetamide
CID 59850017
Acetyl-(3-methylcyclohexa-2,5-dien-1-ylidene)azanium
CID 123406376
Acetyl-(5-methylcyclohexa-2,4-dien-1-ylidene)azanium
CID 123629921
Acetyl-(3-methylcyclohexa-2,4-dien-1-ylidene)azanium
CID 123751970
[4-(4-Acetyliminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium
CID 100952885
N-[4-(4-iminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]acetamide
CID 100952886

Frequently Asked Questions

What is the IUPAC name of acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium?
The IUPAC name of acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium (CID 59850016) is acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium.
What is the SMILES notation for acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium?
The canonical SMILES for acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium is C=C1C=C/C(=[NH+]\C(C)=O)C(F)=C1.
What is the InChIKey of acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium?
The InChIKey is QWORESCEAPYPDD-PKNBQFBNSA-O. The full InChI is InChI=1S/C9H8FNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1H2,2H3/p+1/b11-9+.
What are the key properties of acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium?
acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium has a molecular weight of 166.17 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium is sourced from PubChem (CID 59850016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).