2,3,5,6-tetranitrobenzene-1,4-diamine

C6H4N6O8 — CID 14921108

IUPAC2,3,5,6-tetranitrobenzene-1,4-diamine
SMILESNc1c([N+](=O)[O-])c([N+](=O)[O-])c(N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H4N6O8/c7-1-3(9(13)14)5(11(17)18)2(8)6(12(19)20)4(1)10(15)16/h7-8H2
InChIKeyHJZDRZYKECDISU-UHFFFAOYSA-N
MW288.13 g/mol
LogP0.48
Rot. Bonds4

About 2,3,5,6-tetranitrobenzene-1,4-diamine

2,3,5,6-tetranitrobenzene-1,4-diamine (PubChem CID 14921108) has the molecular formula C6H4N6O8 and a molecular weight of 288.13 g/mol. Its IUPAC name is 2,3,5,6-tetranitrobenzene-1,4-diamine.

Molecular Properties

Compound Name2,3,5,6-tetranitrobenzene-1,4-diamine
PubChem CID14921108
Molecular FormulaC6H4N6O8
Molecular Weight288.13 g/mol
Exact Mass288.01
IUPAC Name2,3,5,6-tetranitrobenzene-1,4-diamine
SMILESNc1c([N+](=O)[O-])c([N+](=O)[O-])c(N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H4N6O8/c7-1-3(9(13)14)5(11(17)18)2(8)6(12(19)20)4(1)10(15)16/h7-8H2
InChIKeyHJZDRZYKECDISU-UHFFFAOYSA-N
XLogP0.48
TPSA224.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline
CID 90990770
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
4,6-dinitro-9,10-dioxa-1,8-diazatricyclo[6.1.1.02,7]deca-2,4,6-triene-3,5-diamine
CID 101159181
3,6-dichloro-2-nitroaniline
CID 3576459
2,6-dimethyl-5-nitropyridine-3,4-diamine
CID 18715461
1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene
CID 13070457
2-chloro-3,4,5-trifluoro-6-nitroaniline
CID 18929896
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891
3,4,6-trichloro-2-nitroaniline
CID 3397577
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine
CID 175942996
2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine
CID 20509646

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetranitrobenzene-1,4-diamine?
The IUPAC name of 2,3,5,6-tetranitrobenzene-1,4-diamine (CID 14921108) is 2,3,5,6-tetranitrobenzene-1,4-diamine.
What is the SMILES notation for 2,3,5,6-tetranitrobenzene-1,4-diamine?
The canonical SMILES for 2,3,5,6-tetranitrobenzene-1,4-diamine is Nc1c([N+](=O)[O-])c([N+](=O)[O-])c(N)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2,3,5,6-tetranitrobenzene-1,4-diamine?
The InChIKey is HJZDRZYKECDISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6O8/c7-1-3(9(13)14)5(11(17)18)2(8)6(12(19)20)4(1)10(15)16/h7-8H2.
What are the key properties of 2,3,5,6-tetranitrobenzene-1,4-diamine?
2,3,5,6-tetranitrobenzene-1,4-diamine has a molecular weight of 288.13 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetranitrobenzene-1,4-diamine is sourced from PubChem (CID 14921108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).