8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium

C14H13N2O+ — CID 22968438

IUPAC8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccccn1)=C2
InChIInChI=1S/C14H13N2O/c1-11-5-4-6-12-9-16(10-17-14(11)12)13-7-2-3-8-15-13/h2-9H,10H2,1H3/q+1
InChIKeyWNAIPUFFPBBUJT-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.50
Rot. Bonds1

About 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium

8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968438) has the molecular formula C14H13N2O+ and a molecular weight of 225.27 g/mol. Its IUPAC name is 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium
PubChem CID22968438
Molecular FormulaC14H13N2O+
Molecular Weight225.27 g/mol
Exact Mass225.10
IUPAC Name8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium
SMILESCc1cccc2c1OC[N+](c1ccccn1)=C2
InChIInChI=1S/C14H13N2O/c1-11-5-4-6-12-9-16(10-17-14(11)12)13-7-2-3-8-15-13/h2-9H,10H2,1H3/q+1
InChIKeyWNAIPUFFPBBUJT-UHFFFAOYSA-N
XLogP2.50
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783355
5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium
CID 21342685
3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium
CID 91328034
3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium
CID 157326881
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
CID 22968868
triphenyl-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)silane
CID 22968880
2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate
CID 90984401
3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium
CID 22968427
3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
CID 22968424
8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium
CID 58615868
2,4,6-trimethyl-1-pyridin-2-ylpyridin-1-ium
CID 3782184
4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 22968653

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium (CID 22968438) is 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium is Cc1cccc2c1OC[N+](c1ccccn1)=C2.
What is the InChIKey of 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium?
The InChIKey is WNAIPUFFPBBUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2O/c1-11-5-4-6-12-9-16(10-17-14(11)12)13-7-2-3-8-15-13/h2-9H,10H2,1H3/q+1.
What are the key properties of 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium?
8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 225.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).