4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

C19H18NO+ — CID 91803021

IUPAC4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESCc1cccc2[n+]1COc1c-2cccc1C1C=CC=CC1
InChIInChI=1S/C19H18NO/c1-14-7-5-12-18-17-11-6-10-16(15-8-3-2-4-9-15)19(17)21-13-20(14)18/h2-8,10-12,15H,9,13H2,1H3/q+1
InChIKeyIPVSKYRVQMACEB-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.90
Rot. Bonds1

About 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 91803021) has the molecular formula C19H18NO+ and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
PubChem CID91803021
Molecular FormulaC19H18NO+
Molecular Weight276.36 g/mol
Exact Mass276.14
IUPAC Name4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESCc1cccc2[n+]1COc1c-2cccc1C1C=CC=CC1
InChIInChI=1S/C19H18NO/c1-14-7-5-12-18-17-11-6-10-16(15-8-3-2-4-9-15)19(17)21-13-20(14)18/h2-8,10-12,15H,9,13H2,1H3/q+1
InChIKeyIPVSKYRVQMACEB-UHFFFAOYSA-N
XLogP3.90
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.90
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (CID 91803021) is 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is Cc1cccc2[n+]1COc1c-2cccc1C1C=CC=CC1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The InChIKey is IPVSKYRVQMACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO/c1-14-7-5-12-18-17-11-6-10-16(15-8-3-2-4-9-15)19(17)21-13-20(14)18/h2-8,10-12,15H,9,13H2,1H3/q+1.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium has a molecular weight of 276.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 91803021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).