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

C15H17N3O3 — CID 71740490

IUPAC1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCc1ccc(/C=C/c2ncc([N+](=O)[O-])n2CC(C)O)cc1
InChIInChI=1S/C15H17N3O3/c1-11-3-5-13(6-4-11)7-8-14-16-9-15(18(20)21)17(14)10-12(2)19/h3-9,12,19H,10H2,1-2H3/b8-7+
InChIKeySZWYBXQRSDVLEJ-BQYQJAHWSA-N
MW287.32 g/mol
LogP2.65
Rot. Bonds5

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

1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (PubChem CID 71740490) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
PubChem CID71740490
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCc1ccc(/C=C/c2ncc([N+](=O)[O-])n2CC(C)O)cc1
InChIInChI=1S/C15H17N3O3/c1-11-3-5-13(6-4-11)7-8-14-16-9-15(18(20)21)17(14)10-12(2)19/h3-9,12,19H,10H2,1-2H3/b8-7+
InChIKeySZWYBXQRSDVLEJ-BQYQJAHWSA-N
XLogP2.65
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (CID 71740490) is 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is Cc1ccc(/C=C/c2ncc([N+](=O)[O-])n2CC(C)O)cc1.
What is the InChIKey of 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The InChIKey is SZWYBXQRSDVLEJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-3-5-13(6-4-11)7-8-14-16-9-15(18(20)21)17(14)10-12(2)19/h3-9,12,19H,10H2,1-2H3/b8-7+.
What are the key properties of 1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
1-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol has a molecular weight of 287.32 g/mol, XLogP of 2.65, 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-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 71740490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).