1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol

C6H9N3O4 — CID 23273723

IUPAC1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol
SMILESCn1c(C(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O4/c1-8-4(5(11)3-10)2-7-6(8)9(12)13/h2,5,10-11H,3H2,1H3
InChIKeyNCSWMNZCMUVQIC-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.65
Rot. Bonds3

About 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol

1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol (PubChem CID 23273723) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol
PubChem CID23273723
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol
SMILESCn1c(C(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O4/c1-8-4(5(11)3-10)2-7-6(8)9(12)13/h2,5,10-11H,3H2,1H3
InChIKeyNCSWMNZCMUVQIC-UHFFFAOYSA-N
XLogP-0.65
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol?
The IUPAC name of 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol (CID 23273723) is 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol?
The canonical SMILES for 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol is Cn1c(C(O)CO)cnc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol?
The InChIKey is NCSWMNZCMUVQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-8-4(5(11)3-10)2-7-6(8)9(12)13/h2,5,10-11H,3H2,1H3.
What are the key properties of 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol?
1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol has a molecular weight of 187.16 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-nitroimidazol-4-yl)ethane-1,2-diol is sourced from PubChem (CID 23273723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).