1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene

C19H15N3O4 — CID 91899457

IUPAC1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene
SMILESCc1cc(/N=N/Cc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C19H15N3O4/c1-11-4-15(13-6-18-19(26-10-25-18)7-14(13)21-11)22-20-8-12-2-3-16-17(5-12)24-9-23-16/h2-7H,8-10H2,1H3/b22-20+
InChIKeyTWQKODMNYCKFPK-LSDHQDQOSA-N
MW349.35 g/mol
LogP4.28
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene

1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene (PubChem CID 91899457) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene
PubChem CID91899457
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene
SMILESCc1cc(/N=N/Cc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C19H15N3O4/c1-11-4-15(13-6-18-19(26-10-25-18)7-14(13)21-11)22-20-8-12-2-3-16-17(5-12)24-9-23-16/h2-7H,8-10H2,1H3/b22-20+
InChIKeyTWQKODMNYCKFPK-LSDHQDQOSA-N
XLogP4.28
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene (CID 91899457) is 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene is Cc1cc(/N=N/Cc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene?
The InChIKey is TWQKODMNYCKFPK-LSDHQDQOSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11-4-15(13-6-18-19(26-10-25-18)7-14(13)21-11)22-20-8-12-2-3-16-17(5-12)24-9-23-16/h2-7H,8-10H2,1H3/b22-20+.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene?
1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene has a molecular weight of 349.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazene is sourced from PubChem (CID 91899457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).