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

C15H17N3O4 — CID 71740230

IUPAC1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCOc1ccc(/C=C/c2ncc([N+](=O)[O-])n2CC(C)O)cc1
InChIInChI=1S/C15H17N3O4/c1-11(19)10-17-14(16-9-15(17)18(20)21)8-5-12-3-6-13(22-2)7-4-12/h3-9,11,19H,10H2,1-2H3/b8-5+
InChIKeyLTMNBPYCDLQOBD-VMPITWQZSA-N
MW303.32 g/mol
LogP2.35
Rot. Bonds6

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

1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (PubChem CID 71740230) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
PubChem CID71740230
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
SMILESCOc1ccc(/C=C/c2ncc([N+](=O)[O-])n2CC(C)O)cc1
InChIInChI=1S/C15H17N3O4/c1-11(19)10-17-14(16-9-15(17)18(20)21)8-5-12-3-6-13(22-2)7-4-12/h3-9,11,19H,10H2,1-2H3/b8-5+
InChIKeyLTMNBPYCDLQOBD-VMPITWQZSA-N
XLogP2.35
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.35
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'}

Analyze 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
CID 71740233
2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol
CID 6298371
4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide
CID 6149696
tert-butyl-[(2S)-1-(2-ethenyl-5-nitroimidazol-1-yl)but-3-en-2-yl]oxy-dimethylsilane
CID 25232711
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 56683579
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
6-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyridinyl]pyridine-3-carbaldehyde
CID 102160663
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 75268936
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol (CID 71740230) is 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is COc1ccc(/C=C/c2ncc([N+](=O)[O-])n2CC(C)O)cc1.
What is the InChIKey of 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
The InChIKey is LTMNBPYCDLQOBD-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-11(19)10-17-14(16-9-15(17)18(20)21)8-5-12-3-6-13(22-2)7-4-12/h3-9,11,19H,10H2,1-2H3/b8-5+.
What are the key properties of 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol?
1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol has a molecular weight of 303.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 71740230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).