[4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium

C9H12NO+ — CID 102572691

IUPAC[4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H][O+]=C1C=CC(=CCNC)C=C1
InChIInChI=1S/C9H11NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-6,10H,7H2,1H3/p+1
InChIKeyXYECUCZLQZRODG-UHFFFAOYSA-O
MW150.20 g/mol
LogP0.80
Rot. Bonds2

About [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium

[4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium (PubChem CID 102572691) has the molecular formula C9H12NO+ and a molecular weight of 150.20 g/mol. Its IUPAC name is [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium.

Molecular Properties

Compound Name[4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
PubChem CID102572691
Molecular FormulaC9H12NO+
Molecular Weight150.20 g/mol
Exact Mass150.09
IUPAC Name[4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H][O+]=C1C=CC(=CCNC)C=C1
InChIInChI=1S/C9H11NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-6,10H,7H2,1H3/p+1
InChIKeyXYECUCZLQZRODG-UHFFFAOYSA-O
XLogP0.80
TPSA33.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The IUPAC name of [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium (CID 102572691) is [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium.
What is the SMILES notation for [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The canonical SMILES for [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium is [H][O+]=C1C=CC(=CCNC)C=C1.
What is the InChIKey of [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The InChIKey is XYECUCZLQZRODG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-6,10H,7H2,1H3/p+1.
What are the key properties of [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
[4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium has a molecular weight of 150.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium is sourced from PubChem (CID 102572691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).