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

C14H13Cl2N3O3 — CID 71740492

IUPAC1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3O3/c1-9(20)8-18-13(17-7-14(18)19(21)22)5-3-10-2-4-11(15)6-12(10)16/h2-7,9,20H,8H2,1H3/b5-3+
InChIKeyKQBXZVYHURSCDB-HWKANZROSA-N
MW342.18 g/mol
LogP3.65
Rot. Bonds5

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

1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (PubChem CID 71740492) has the molecular formula C14H13Cl2N3O3 and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
PubChem CID71740492
Molecular FormulaC14H13Cl2N3O3
Molecular Weight342.18 g/mol
Exact Mass341.03
IUPAC Name1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3O3/c1-9(20)8-18-13(17-7-14(18)19(21)22)5-3-10-2-4-11(15)6-12(10)16/h2-7,9,20H,8H2,1H3/b5-3+
InChIKeyKQBXZVYHURSCDB-HWKANZROSA-N
XLogP3.65
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.65
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

CID 56666728
CID 56666728
CID 2728518
CID 2728518
CID 44186492
CID 44186492
CID 44186587
CID 44186587
CID 44186588
CID 44186588
CID 44186589
CID 44186589
CID 135386692
CID 135386692
CID 673020
CID 673020
CID 71740233
CID 71740233
CID 71740359
CID 71740359
CID 71740360
CID 71740360
CID 71740366
CID 71740366

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (CID 71740492) is 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is CC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The InChIKey is KQBXZVYHURSCDB-HWKANZROSA-N. The full InChI is InChI=1S/C14H13Cl2N3O3/c1-9(20)8-18-13(17-7-14(18)19(21)22)5-3-10-2-4-11(15)6-12(10)16/h2-7,9,20H,8H2,1H3/b5-3+.
What are the key properties of 1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol has a molecular weight of 342.18 g/mol, XLogP of 3.65, 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-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 71740492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).