bis(1H-imidazole);nitromethane;hydrochloride

C7H12ClN5O2 — CID 175602204

IUPACbis(1H-imidazole);nitromethane;hydrochloride
SMILESC[N+](=O)[O-].Cl.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C3H4N2.CH3NO2.ClH/c2*1-2-5-3-4-1;1-2(3)4;/h2*1-3H,(H,4,5);1H3;1H
InChIKeyORORFZQEAYVDSA-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.13
Rot. Bonds

About bis(1H-imidazole);nitromethane;hydrochloride

bis(1H-imidazole);nitromethane;hydrochloride (PubChem CID 175602204) has the molecular formula C7H12ClN5O2 and a molecular weight of 233.66 g/mol. Its IUPAC name is bis(1H-imidazole);nitromethane;hydrochloride.

Molecular Properties

Compound Namebis(1H-imidazole);nitromethane;hydrochloride
PubChem CID175602204
Molecular FormulaC7H12ClN5O2
Molecular Weight233.66 g/mol
Exact Mass233.07
IUPAC Namebis(1H-imidazole);nitromethane;hydrochloride
SMILESC[N+](=O)[O-].Cl.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C3H4N2.CH3NO2.ClH/c2*1-2-5-3-4-1;1-2(3)4;/h2*1-3H,(H,4,5);1H3;1H
InChIKeyORORFZQEAYVDSA-UHFFFAOYSA-N
XLogP1.13
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.13
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazole);nitromethane;hydrochloride?
The IUPAC name of bis(1H-imidazole);nitromethane;hydrochloride (CID 175602204) is bis(1H-imidazole);nitromethane;hydrochloride.
What is the SMILES notation for bis(1H-imidazole);nitromethane;hydrochloride?
The canonical SMILES for bis(1H-imidazole);nitromethane;hydrochloride is C[N+](=O)[O-].Cl.c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of bis(1H-imidazole);nitromethane;hydrochloride?
The InChIKey is ORORFZQEAYVDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4N2.CH3NO2.ClH/c2*1-2-5-3-4-1;1-2(3)4;/h2*1-3H,(H,4,5);1H3;1H.
What are the key properties of bis(1H-imidazole);nitromethane;hydrochloride?
bis(1H-imidazole);nitromethane;hydrochloride has a molecular weight of 233.66 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazole);nitromethane;hydrochloride is sourced from PubChem (CID 175602204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).