1-(1-nitroimidazol-2-yl)prop-2-en-1-ol

C6H7N3O3 — CID 67870329

IUPAC1-(1-nitroimidazol-2-yl)prop-2-en-1-ol
SMILESC=CC(O)c1nccn1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O3/c1-2-5(10)6-7-3-4-8(6)9(11)12/h2-5,10H,1H2
InChIKeyGHOWDJGEIPITCG-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.14
Rot. Bonds3

About 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol

1-(1-nitroimidazol-2-yl)prop-2-en-1-ol (PubChem CID 67870329) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(1-nitroimidazol-2-yl)prop-2-en-1-ol
PubChem CID67870329
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name1-(1-nitroimidazol-2-yl)prop-2-en-1-ol
SMILESC=CC(O)c1nccn1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O3/c1-2-5(10)6-7-3-4-8(6)9(11)12/h2-5,10H,1H2
InChIKeyGHOWDJGEIPITCG-UHFFFAOYSA-N
XLogP0.14
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-(1-nitroimidazol-2-yl)prop-2-en-1-ol?
The IUPAC name of 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol (CID 67870329) is 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol is C=CC(O)c1nccn1[N+](=O)[O-].
What is the InChIKey of 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol?
The InChIKey is GHOWDJGEIPITCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-2-5(10)6-7-3-4-8(6)9(11)12/h2-5,10H,1H2.
What are the key properties of 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol?
1-(1-nitroimidazol-2-yl)prop-2-en-1-ol has a molecular weight of 169.14 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitroimidazol-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 67870329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).