6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium

C11H10N2O3 — CID 102138218

IUPAC6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium
SMILESCc1nc2cc3c(cc2c(C)[n+]1[O-])OCO3
InChIInChI=1S/C11H10N2O3/c1-6-8-3-10-11(16-5-15-10)4-9(8)12-7(2)13(6)14/h3-4H,5H2,1-2H3
InChIKeyXDOWICIUYJAGQD-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.21
Rot. Bonds

About 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium

6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium (PubChem CID 102138218) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium.

Molecular Properties

Compound Name6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium
PubChem CID102138218
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium
SMILESCc1nc2cc3c(cc2c(C)[n+]1[O-])OCO3
InChIInChI=1S/C11H10N2O3/c1-6-8-3-10-11(16-5-15-10)4-9(8)12-7(2)13(6)14/h3-4H,5H2,1-2H3
InChIKeyXDOWICIUYJAGQD-UHFFFAOYSA-N
XLogP1.21
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 12668716
6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline
CID 13085991
N,8-dimethyl-[1,3]dioxolo[4,5-g]quinolin-6-amine
CID 84622210
9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium
CID 23505651
6,8-dimethoxy-[1,3]dioxolo[4,5-g]quinoline
CID 849845
6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 2458135
8-azido-6-methyl-[1,3]dioxolo[4,5-g]quinoline
CID 3584202
6,7-dibromo-[1,3]dioxolo[4,5-g]quinoxaline
CID 133056890
6,7-dichloro-[1,3]dioxolo[4,5-g]quinoxaline
CID 133062918
4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile
CID 30333496
3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine
CID 87855369
4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
CID 11773352

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium?
The IUPAC name of 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium (CID 102138218) is 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium.
What is the SMILES notation for 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium?
The canonical SMILES for 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium is Cc1nc2cc3c(cc2c(C)[n+]1[O-])OCO3.
What is the InChIKey of 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium?
The InChIKey is XDOWICIUYJAGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-6-8-3-10-11(16-5-15-10)4-9(8)12-7(2)13(6)14/h3-4H,5H2,1-2H3.
What are the key properties of 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium?
6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium has a molecular weight of 218.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium is sourced from PubChem (CID 102138218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).