2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol

C18H12N2O5 — CID 17139302

IUPAC2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
SMILESO=[N+]([O-])c1cc2c(cc1/C=C/c1ccc3cccc(O)c3n1)OCO2
InChIInChI=1S/C18H12N2O5/c21-15-3-1-2-11-4-6-13(19-18(11)15)7-5-12-8-16-17(25-10-24-16)9-14(12)20(22)23/h1-9,21H,10H2/b7-5+
InChIKeyYHWJUAAJPOPDDF-FNORWQNLSA-N
MW336.30 g/mol
LogP3.75
Rot. Bonds3

About 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol

2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol (PubChem CID 17139302) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol.

Molecular Properties

Compound Name2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
PubChem CID17139302
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
SMILESO=[N+]([O-])c1cc2c(cc1/C=C/c1ccc3cccc(O)c3n1)OCO2
InChIInChI=1S/C18H12N2O5/c21-15-3-1-2-11-4-6-13(19-18(11)15)7-5-12-8-16-17(25-10-24-16)9-14(12)20(22)23/h1-9,21H,10H2/b7-5+
InChIKeyYHWJUAAJPOPDDF-FNORWQNLSA-N
XLogP3.75
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
CID 2953977
2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
CID 2896089
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 4848954
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-8-nitroquinoline
CID 7972371
2-[2-(2-methylphenyl)ethenyl]quinolin-8-ol
CID 2922355
[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate
CID 5350243
2-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]-8-methoxyquinoline
CID 92929794
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 7528482
5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 161373330
2-[2-(2-methoxyphenyl)ethenyl]quinolin-8-ol
CID 2907055

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol?
The IUPAC name of 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol (CID 17139302) is 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol.
What is the SMILES notation for 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol?
The canonical SMILES for 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol is O=[N+]([O-])c1cc2c(cc1/C=C/c1ccc3cccc(O)c3n1)OCO2.
What is the InChIKey of 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol?
The InChIKey is YHWJUAAJPOPDDF-FNORWQNLSA-N. The full InChI is InChI=1S/C18H12N2O5/c21-15-3-1-2-11-4-6-13(19-18(11)15)7-5-12-8-16-17(25-10-24-16)9-14(12)20(22)23/h1-9,21H,10H2/b7-5+.
What are the key properties of 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol?
2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol has a molecular weight of 336.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol is sourced from PubChem (CID 17139302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).