2,4-dinitroimidazole-1,5-diamine

C3H4N6O4 — CID 132533422

IUPAC2,4-dinitroimidazole-1,5-diamine
SMILESNc1c([N+](=O)[O-])nc([N+](=O)[O-])n1N
InChIInChI=1S/C3H4N6O4/c4-1-2(8(10)11)6-3(7(1)5)9(12)13/h4-5H2
InChIKeyPKTHNGFRUJWGCH-UHFFFAOYSA-N
MW188.10 g/mol
LogP-1.00
Rot. Bonds2

About 2,4-dinitroimidazole-1,5-diamine

2,4-dinitroimidazole-1,5-diamine (PubChem CID 132533422) has the molecular formula C3H4N6O4 and a molecular weight of 188.10 g/mol. Its IUPAC name is 2,4-dinitroimidazole-1,5-diamine.

Molecular Properties

Compound Name2,4-dinitroimidazole-1,5-diamine
PubChem CID132533422
Molecular FormulaC3H4N6O4
Molecular Weight188.10 g/mol
Exact Mass188.03
IUPAC Name2,4-dinitroimidazole-1,5-diamine
SMILESNc1c([N+](=O)[O-])nc([N+](=O)[O-])n1N
InChIInChI=1S/C3H4N6O4/c4-1-2(8(10)11)6-3(7(1)5)9(12)13/h4-5H2
InChIKeyPKTHNGFRUJWGCH-UHFFFAOYSA-N
XLogP-1.00
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
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'}

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Related Compounds

2,5-dinitroimidazol-1-amine
CID 102232267
2-(5-amino-4-nitropyrimidin-2-yl)-4-nitropyrimidin-5-amine
CID 170901493
8-chloro-3-methyl-6-nitro-[1,2,4]triazolo[4,3-a]pyrazin-5-amine
CID 13255931
1-chloro-5-nitrotetrazole
CID 69030481
1-tert-butyl-5-nitrotetrazole
CID 69032216
magnesium;1,3,5-triazine-2,4,6-triamine;dinitrate
CID 174776136
5-nitrotriazole-1,4-diamine
CID 132533423
1-amino-3-nitropyrazole-4-carbonitrile
CID 14952778
1-(difluoromethyl)-3-nitropyrazol-4-amine
CID 146680409
2-nitroquinolin-3-amine
CID 19034749
nitric acid;tetrazole-1,5-diamine
CID 13378165
tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
CID 131735307

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitroimidazole-1,5-diamine?
The IUPAC name of 2,4-dinitroimidazole-1,5-diamine (CID 132533422) is 2,4-dinitroimidazole-1,5-diamine.
What is the SMILES notation for 2,4-dinitroimidazole-1,5-diamine?
The canonical SMILES for 2,4-dinitroimidazole-1,5-diamine is Nc1c([N+](=O)[O-])nc([N+](=O)[O-])n1N.
What is the InChIKey of 2,4-dinitroimidazole-1,5-diamine?
The InChIKey is PKTHNGFRUJWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N6O4/c4-1-2(8(10)11)6-3(7(1)5)9(12)13/h4-5H2.
What are the key properties of 2,4-dinitroimidazole-1,5-diamine?
2,4-dinitroimidazole-1,5-diamine has a molecular weight of 188.10 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitroimidazole-1,5-diamine is sourced from PubChem (CID 132533422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).