2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride

C6H14Cl2N4O3 — CID 173139971

IUPAC2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride
SMILESCc1nc(CCN)c([N+](=O)[O-])[nH]1.Cl.Cl.O
InChIInChI=1S/C6H10N4O2.2ClH.H2O/c1-4-8-5(2-3-7)6(9-4)10(11)12;;;/h2-3,7H2,1H3,(H,8,9);2*1H;1H2
InChIKeyVXKKRVHOVIMIQR-UHFFFAOYSA-N
MW261.11 g/mol
LogP0.15
Rot. Bonds3

About 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride

2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride (PubChem CID 173139971) has the molecular formula C6H14Cl2N4O3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride
PubChem CID173139971
Molecular FormulaC6H14Cl2N4O3
Molecular Weight261.11 g/mol
Exact Mass260.04
IUPAC Name2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride
SMILESCc1nc(CCN)c([N+](=O)[O-])[nH]1.Cl.Cl.O
InChIInChI=1S/C6H10N4O2.2ClH.H2O/c1-4-8-5(2-3-7)6(9-4)10(11)12;;;/h2-3,7H2,1H3,(H,8,9);2*1H;1H2
InChIKeyVXKKRVHOVIMIQR-UHFFFAOYSA-N
XLogP0.15
TPSA129.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride?
The IUPAC name of 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride (CID 173139971) is 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride.
What is the SMILES notation for 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride?
The canonical SMILES for 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride is Cc1nc(CCN)c([N+](=O)[O-])[nH]1.Cl.Cl.O.
What is the InChIKey of 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride?
The InChIKey is VXKKRVHOVIMIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.2ClH.H2O/c1-4-8-5(2-3-7)6(9-4)10(11)12;;;/h2-3,7H2,1H3,(H,8,9);2*1H;1H2.
What are the key properties of 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride?
2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride has a molecular weight of 261.11 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine;hydrate;dihydrochloride is sourced from PubChem (CID 173139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).