6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium

C11H11N2+ — CID 159042161

IUPAC6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium
SMILESC=[n+]1cnccc1=C1C=CC=CC1
InChIInChI=1S/C11H11N2/c1-13-9-12-8-7-11(13)10-5-3-2-4-6-10/h2-5,7-9H,1,6H2/q+1
InChIKeyYWGPWCYEFYFOQP-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.68
Rot. Bonds

About 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium

6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium (PubChem CID 159042161) has the molecular formula C11H11N2+ and a molecular weight of 171.22 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium
PubChem CID159042161
Molecular FormulaC11H11N2+
Molecular Weight171.22 g/mol
Exact Mass171.09
IUPAC Name6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium
SMILESC=[n+]1cnccc1=C1C=CC=CC1
InChIInChI=1S/C11H11N2/c1-13-9-12-8-7-11(13)10-5-3-2-4-6-10/h2-5,7-9H,1,6H2/q+1
InChIKeyYWGPWCYEFYFOQP-UHFFFAOYSA-N
XLogP0.68
TPSA18.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium?
The IUPAC name of 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium (CID 159042161) is 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium is C=[n+]1cnccc1=C1C=CC=CC1.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium?
The InChIKey is YWGPWCYEFYFOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2/c1-13-9-12-8-7-11(13)10-5-3-2-4-6-10/h2-5,7-9H,1,6H2/q+1.
What are the key properties of 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium?
6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium has a molecular weight of 171.22 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,4-dien-1-ylidene-1-methylidenepyrimidin-1-ium is sourced from PubChem (CID 159042161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).