1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol

C14H13ClFN3O3 — CID 71740491

IUPAC1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN3O3/c1-9(20)8-18-13(17-7-14(18)19(21)22)6-5-10-11(15)3-2-4-12(10)16/h2-7,9,20H,8H2,1H3/b6-5+
InChIKeyGUPVAQVTKCVYSQ-AATRIKPKSA-N
MW325.73 g/mol
LogP3.13
Rot. Bonds5

About 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol

1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (PubChem CID 71740491) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
PubChem CID71740491
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN3O3/c1-9(20)8-18-13(17-7-14(18)19(21)22)6-5-10-11(15)3-2-4-12(10)16/h2-7,9,20H,8H2,1H3/b6-5+
InChIKeyGUPVAQVTKCVYSQ-AATRIKPKSA-N
XLogP3.13
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 53.13
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-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (CID 71740491) is 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is CC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1c(F)cccc1Cl.
What is the InChIKey of 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The InChIKey is GUPVAQVTKCVYSQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c1-9(20)8-18-13(17-7-14(18)19(21)22)6-5-10-11(15)3-2-4-12(10)16/h2-7,9,20H,8H2,1H3/b6-5+.
What are the key properties of 1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
1-[2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol has a molecular weight of 325.73 g/mol, XLogP of 3.13, 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-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 71740491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).