5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile

C12H2N4O6 — CID 174525789

IUPAC5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)C(=O)c2c(ccc([N+](=O)[O-])c2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H2N4O6/c13-3-6-7(4-14)12(18)9-5(11(6)17)1-2-8(15(19)20)10(9)16(21)22/h1-2H
InChIKeyGLHKVWNXNKBXHD-UHFFFAOYSA-N
MW298.17 g/mol
LogP1.23
Rot. Bonds2

About 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile

5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile (PubChem CID 174525789) has the molecular formula C12H2N4O6 and a molecular weight of 298.17 g/mol. Its IUPAC name is 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile
PubChem CID174525789
Molecular FormulaC12H2N4O6
Molecular Weight298.17 g/mol
Exact Mass298.00
IUPAC Name5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)C(=O)c2c(ccc([N+](=O)[O-])c2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H2N4O6/c13-3-6-7(4-14)12(18)9-5(11(6)17)1-2-8(15(19)20)10(9)16(21)22/h1-2H
InChIKeyGLHKVWNXNKBXHD-UHFFFAOYSA-N
XLogP1.23
TPSA168.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
The IUPAC name of 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile (CID 174525789) is 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile.
What is the SMILES notation for 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
The canonical SMILES for 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile is N#CC1=C(C#N)C(=O)c2c(ccc([N+](=O)[O-])c2[N+](=O)[O-])C1=O.
What is the InChIKey of 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
The InChIKey is GLHKVWNXNKBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2N4O6/c13-3-6-7(4-14)12(18)9-5(11(6)17)1-2-8(15(19)20)10(9)16(21)22/h1-2H.
What are the key properties of 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile has a molecular weight of 298.17 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile is sourced from PubChem (CID 174525789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).