4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine

C9H17N5O2 — CID 19827641

IUPAC4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine
SMILESCCN(CC)c1nc(N(C)C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-5-13(6-2)7-8(14(15)16)11-9(10-7)12(3)4/h5-6H2,1-4H3,(H,10,11)
InChIKeyHEVVZIDQULEWSV-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.23
Rot. Bonds5

About 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine

4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine (PubChem CID 19827641) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine
PubChem CID19827641
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine
SMILESCCN(CC)c1nc(N(C)C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-5-13(6-2)7-8(14(15)16)11-9(10-7)12(3)4/h5-6H2,1-4H3,(H,10,11)
InChIKeyHEVVZIDQULEWSV-UHFFFAOYSA-N
XLogP1.23
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine (CID 19827641) is 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine is CCN(CC)c1nc(N(C)C)[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine?
The InChIKey is HEVVZIDQULEWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-5-13(6-2)7-8(14(15)16)11-9(10-7)12(3)4/h5-6H2,1-4H3,(H,10,11).
What are the key properties of 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine?
4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine has a molecular weight of 227.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-N,2-N-dimethyl-5-nitro-1H-imidazole-2,4-diamine is sourced from PubChem (CID 19827641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).