5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

C18H13N3O8 — CID 161373330

IUPAC5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.c1cc2cc3c(cc2[nH]1)OCO3
InChIInChI=1S/C9H6N2O6.C9H7NO2/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15;1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4H,5H2;1-4,10H,5H2/b2-1+;
InChIKeyVQTFDEDFGAHYJW-TYYBGVCCSA-N
MW399.32 g/mol
LogP3.47
Rot. Bonds3

About 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (PubChem CID 161373330) has the molecular formula C18H13N3O8 and a molecular weight of 399.32 g/mol. Its IUPAC name is 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
PubChem CID161373330
Molecular FormulaC18H13N3O8
Molecular Weight399.32 g/mol
Exact Mass399.07
IUPAC Name5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.c1cc2cc3c(cc2[nH]1)OCO3
InChIInChI=1S/C9H6N2O6.C9H7NO2/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15;1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4H,5H2;1-4,10H,5H2/b2-1+;
InChIKeyVQTFDEDFGAHYJW-TYYBGVCCSA-N
XLogP3.47
TPSA138.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole with MolForge

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Related Compounds

5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5358632
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
CID 2953977
5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5470338
2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
CID 17139302
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
CID 6446431
4-[(E)-2-nitroethenyl]-1H-indole
CID 13100900
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654
1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene
CID 54409643
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624

Frequently Asked Questions

What is the IUPAC name of 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The IUPAC name of 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (CID 161373330) is 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The canonical SMILES for 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is O=[N+]([O-])/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.c1cc2cc3c(cc2[nH]1)OCO3.
What is the InChIKey of 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The InChIKey is VQTFDEDFGAHYJW-TYYBGVCCSA-N. The full InChI is InChI=1S/C9H6N2O6.C9H7NO2/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15;1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4H,5H2;1-4,10H,5H2/b2-1+;.
What are the key properties of 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole has a molecular weight of 399.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-[1,3]dioxolo[4,5-f]indole;5-nitro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is sourced from PubChem (CID 161373330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).