2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol

C14H15N3O4 — CID 6298371

IUPAC2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol
SMILESCOc1cccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)c1
InChIInChI=1S/C14H15N3O4/c1-21-12-4-2-3-11(9-12)5-6-13-15-10-14(17(19)20)16(13)7-8-18/h2-6,9-10,18H,7-8H2,1H3/b6-5+
InChIKeyWBHLBULNUPMEDL-AATRIKPKSA-N
MW289.29 g/mol
LogP1.96
Rot. Bonds6

About 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol

2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol (PubChem CID 6298371) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol
PubChem CID6298371
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol
SMILESCOc1cccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)c1
InChIInChI=1S/C14H15N3O4/c1-21-12-4-2-3-11(9-12)5-6-13-15-10-14(17(19)20)16(13)7-8-18/h2-6,9-10,18H,7-8H2,1H3/b6-5+
InChIKeyWBHLBULNUPMEDL-AATRIKPKSA-N
XLogP1.96
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol?
The IUPAC name of 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol (CID 6298371) is 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol is COc1cccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)c1.
What is the InChIKey of 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol?
The InChIKey is WBHLBULNUPMEDL-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-12-4-2-3-11(9-12)5-6-13-15-10-14(17(19)20)16(13)7-8-18/h2-6,9-10,18H,7-8H2,1H3/b6-5+.
What are the key properties of 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol?
2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol has a molecular weight of 289.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol is sourced from PubChem (CID 6298371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).