2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride

C6H14Cl2N4O3 — CID 2724232

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride
SMILESCc1ncc([N+](=O)[O-])n1CCN.Cl.Cl.O
InChIInChI=1S/C6H10N4O2.2ClH.H2O/c1-5-8-4-6(10(11)12)9(5)3-2-7;;;/h4H,2-3,7H2,1H3;2*1H;1H2
InChIKeyQWNVLXXRZSQSHQ-UHFFFAOYSA-N
MW261.11 g/mol
LogP0.08
Rot. Bonds3

About 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride

2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride (PubChem CID 2724232) has the molecular formula C6H14Cl2N4O3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride
PubChem CID2724232
Molecular FormulaC6H14Cl2N4O3
Molecular Weight261.11 g/mol
Exact Mass260.04
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride
SMILESCc1ncc([N+](=O)[O-])n1CCN.Cl.Cl.O
InChIInChI=1S/C6H10N4O2.2ClH.H2O/c1-5-8-4-6(10(11)12)9(5)3-2-7;;;/h4H,2-3,7H2,1H3;2*1H;1H2
InChIKeyQWNVLXXRZSQSHQ-UHFFFAOYSA-N
XLogP0.08
TPSA118.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 50.08
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 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride (CID 2724232) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride is Cc1ncc([N+](=O)[O-])n1CCN.Cl.Cl.O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride?
The InChIKey is QWNVLXXRZSQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.2ClH.H2O/c1-5-8-4-6(10(11)12)9(5)3-2-7;;;/h4H,2-3,7H2,1H3;2*1H;1H2.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride?
2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride has a molecular weight of 261.11 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride is sourced from PubChem (CID 2724232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).