4,5-dinitrobenzene-1,3-diamine

C6H6N4O4 — CID 22168448

IUPAC4,5-dinitrobenzene-1,3-diamine
SMILESNc1cc(N)c([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H,7-8H2
InChIKeyAERMZKIAUJDORL-UHFFFAOYSA-N
MW198.14 g/mol
LogP0.67
Rot. Bonds2

About 4,5-dinitrobenzene-1,3-diamine

4,5-dinitrobenzene-1,3-diamine (PubChem CID 22168448) has the molecular formula C6H6N4O4 and a molecular weight of 198.14 g/mol. Its IUPAC name is 4,5-dinitrobenzene-1,3-diamine.

Molecular Properties

Compound Name4,5-dinitrobenzene-1,3-diamine
PubChem CID22168448
Molecular FormulaC6H6N4O4
Molecular Weight198.14 g/mol
Exact Mass198.04
IUPAC Name4,5-dinitrobenzene-1,3-diamine
SMILESNc1cc(N)c([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H,7-8H2
InChIKeyAERMZKIAUJDORL-UHFFFAOYSA-N
XLogP0.67
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-4,5-dinitrobenzamide
CID 131501988
4-methyl-3,5-dinitroaniline
CID 29574
3,4-dichloro-5-nitroaniline
CID 121228417
4,5-dinitro-9H-fluorene-2,7-diamine
CID 87178850
5-amino-2,3,4-trinitrophenol
CID 174982117
4-nitro-1-benzothiophene-2,6-diamine
CID 130925410
2-iodo-1,3,4,5-tetranitrobenzene
CID 13333982
5-amino-2,4-dinitrobenzenethiol
CID 88541379
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one
CID 123844151
3-chloro-2,4-difluoro-5-nitroaniline
CID 13260601

Frequently Asked Questions

What is the IUPAC name of 4,5-dinitrobenzene-1,3-diamine?
The IUPAC name of 4,5-dinitrobenzene-1,3-diamine (CID 22168448) is 4,5-dinitrobenzene-1,3-diamine.
What is the SMILES notation for 4,5-dinitrobenzene-1,3-diamine?
The canonical SMILES for 4,5-dinitrobenzene-1,3-diamine is Nc1cc(N)c([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4,5-dinitrobenzene-1,3-diamine?
The InChIKey is AERMZKIAUJDORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H,7-8H2.
What are the key properties of 4,5-dinitrobenzene-1,3-diamine?
4,5-dinitrobenzene-1,3-diamine has a molecular weight of 198.14 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dinitrobenzene-1,3-diamine is sourced from PubChem (CID 22168448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).