9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium

C17H12N2O5 — CID 23505651

IUPAC9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium
SMILESCc1nc2ccc3c(c2c(-c2ccc4c(c2)OCO4)[n+]1[O-])OCO3
InChIInChI=1S/C17H12N2O5/c1-9-18-11-3-5-13-17(24-8-22-13)15(11)16(19(9)20)10-2-4-12-14(6-10)23-7-21-12/h2-6H,7-8H2,1H3
InChIKeyIKCSPBJYGSYPAP-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.30
Rot. Bonds1

About 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium

9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium (PubChem CID 23505651) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium
PubChem CID23505651
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium
SMILESCc1nc2ccc3c(c2c(-c2ccc4c(c2)OCO4)[n+]1[O-])OCO3
InChIInChI=1S/C17H12N2O5/c1-9-18-11-3-5-13-17(24-8-22-13)15(11)16(19(9)20)10-2-4-12-14(6-10)23-7-21-12/h2-6H,7-8H2,1H3
InChIKeyIKCSPBJYGSYPAP-UHFFFAOYSA-N
XLogP2.30
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium
CID 102138218
ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
CID 18325078
2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
CID 134119166
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
CID 43557789
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
CID 6320331
2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 63618611
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793
2-(1,3-benzodioxol-5-yl)-5-methylpyridin-3-amine
CID 83918218

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium (CID 23505651) is 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium is Cc1nc2ccc3c(c2c(-c2ccc4c(c2)OCO4)[n+]1[O-])OCO3.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium?
The InChIKey is IKCSPBJYGSYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-9-18-11-3-5-13-17(24-8-22-13)15(11)16(19(9)20)10-2-4-12-14(6-10)23-7-21-12/h2-6H,7-8H2,1H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium?
9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium has a molecular weight of 324.29 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium is sourced from PubChem (CID 23505651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).