1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol

C14H14ClN3O3 — CID 71740233

IUPAC1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c1-10(19)9-17-13(16-8-14(17)18(20)21)7-4-11-2-5-12(15)6-3-11/h2-8,10,19H,9H2,1H3/b7-4+
InChIKeyXPRNKSCDBLSGRL-QPJJXVBHSA-N
MW307.74 g/mol
LogP3.00
Rot. Bonds5

About 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol

1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (PubChem CID 71740233) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
PubChem CID71740233
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c1-10(19)9-17-13(16-8-14(17)18(20)21)7-4-11-2-5-12(15)6-3-11/h2-8,10,19H,9H2,1H3/b7-4+
InChIKeyXPRNKSCDBLSGRL-QPJJXVBHSA-N
XLogP3.00
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.00
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 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (CID 71740233) is 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is CC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The InChIKey is XPRNKSCDBLSGRL-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-10(19)9-17-13(16-8-14(17)18(20)21)7-4-11-2-5-12(15)6-3-11/h2-8,10,19H,9H2,1H3/b7-4+.
What are the key properties of 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol has a molecular weight of 307.74 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 71740233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).