5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium

C14H15N2+ — CID 123357495

IUPAC5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium
SMILESC[N+]1=c2ccccc2=NC2CCC=CC=C21
InChIInChI=1S/C14H15N2/c1-16-13-9-4-2-3-7-11(13)15-12-8-5-6-10-14(12)16/h2,4-6,8-11H,3,7H2,1H3/q+1
InChIKeyVWMBXFGIPRDEIV-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.04
Rot. Bonds

About 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium

5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium (PubChem CID 123357495) has the molecular formula C14H15N2+ and a molecular weight of 211.29 g/mol. Its IUPAC name is 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium.

Molecular Properties

Compound Name5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium
PubChem CID123357495
Molecular FormulaC14H15N2+
Molecular Weight211.29 g/mol
Exact Mass211.12
IUPAC Name5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium
SMILESC[N+]1=c2ccccc2=NC2CCC=CC=C21
InChIInChI=1S/C14H15N2/c1-16-13-9-4-2-3-7-11(13)15-12-8-5-6-10-14(12)16/h2,4-6,8-11H,3,7H2,1H3/q+1
InChIKeyVWMBXFGIPRDEIV-UHFFFAOYSA-N
XLogP1.04
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.04
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 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium?
The IUPAC name of 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium (CID 123357495) is 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium.
What is the SMILES notation for 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium?
The canonical SMILES for 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium is C[N+]1=c2ccccc2=NC2CCC=CC=C21.
What is the InChIKey of 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium?
The InChIKey is VWMBXFGIPRDEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2/c1-16-13-9-4-2-3-7-11(13)15-12-8-5-6-10-14(12)16/h2,4-6,8-11H,3,7H2,1H3/q+1.
What are the key properties of 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium?
5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium has a molecular weight of 211.29 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10,10a-dihydro-9H-cyclohepta[b]quinoxalin-5-ium is sourced from PubChem (CID 123357495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).