2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline

C18H12N2O4 — CID 2953977

IUPAC2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
SMILESO=[N+]([O-])c1cc2c(cc1C=Cc1ccc3ccccc3n1)OCO2
InChIInChI=1S/C18H12N2O4/c21-20(22)16-10-18-17(23-11-24-18)9-13(16)6-8-14-7-5-12-3-1-2-4-15(12)19-14/h1-10H,11H2
InChIKeyMDGCTGMONCSWEK-UHFFFAOYSA-N
MW320.30 g/mol
LogP4.04
Rot. Bonds3

About 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline

2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline (PubChem CID 2953977) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
PubChem CID2953977
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
SMILESO=[N+]([O-])c1cc2c(cc1C=Cc1ccc3ccccc3n1)OCO2
InChIInChI=1S/C18H12N2O4/c21-20(22)16-10-18-17(23-11-24-18)9-13(16)6-8-14-7-5-12-3-1-2-4-15(12)19-14/h1-10H,11H2
InChIKeyMDGCTGMONCSWEK-UHFFFAOYSA-N
XLogP4.04
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
CID 17139302
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 4848954
2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
CID 71885513
3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 45105504
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 5167664
5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 161373330
(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
CID 6446431
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
(Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 7670555
2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135736282
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079474

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline?
The IUPAC name of 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline (CID 2953977) is 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline.
What is the SMILES notation for 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline?
The canonical SMILES for 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline is O=[N+]([O-])c1cc2c(cc1C=Cc1ccc3ccccc3n1)OCO2.
What is the InChIKey of 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline?
The InChIKey is MDGCTGMONCSWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-20(22)16-10-18-17(23-11-24-18)9-13(16)6-8-14-7-5-12-3-1-2-4-15(12)19-14/h1-10H,11H2.
What are the key properties of 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline?
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline has a molecular weight of 320.30 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline is sourced from PubChem (CID 2953977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).