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

C14H14FN3O3 — CID 71740359

IUPAC1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H14FN3O3/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+
InChIKeyMPGMOOJZLONJHC-QPJJXVBHSA-N
MW291.28 g/mol
LogP2.48
Rot. Bonds5

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

1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (PubChem CID 71740359) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
PubChem CID71740359
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H14FN3O3/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+
InChIKeyMPGMOOJZLONJHC-QPJJXVBHSA-N
XLogP2.48
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.48
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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Related Compounds

Flunidazole
CID 20676
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 56659767
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 56670098
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 56683579
1-Methyl-5-nitro-2-(2-phenylethenyl)imidazole
CID 5824373
2-[(E)-2-(3-fluorophenyl)ethenyl]-1-methyl-5-nitroimidazole
CID 44186493
1-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-5-nitroimidazole
CID 44186537
1-methyl-2-[(E)-2-(3-methylphenyl)ethenyl]-5-nitroimidazole
CID 44186583
1-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazole
CID 44186584
2-[(E)-2-(3-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole
CID 44186590
1-Methyl-5-nitro-2-(2-phenylethyl)imidazole
CID 44186672
2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole
CID 44583276

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (CID 71740359) is 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is CC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The InChIKey is MPGMOOJZLONJHC-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14FN3O3/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-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol has a molecular weight of 291.28 g/mol, XLogP of 2.48, 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-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 71740359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).