1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol

C14H14N4O5 — CID 71740362

IUPAC1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O5/c1-10(19)9-16-13(15-8-14(16)18(22)23)7-4-11-2-5-12(6-3-11)17(20)21/h2-8,10,19H,9H2,1H3/b7-4+
InChIKeyOMSWKYBSRSLCDV-QPJJXVBHSA-N
MW318.29 g/mol
LogP2.25
Rot. Bonds6

About 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol

1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol (PubChem CID 71740362) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol
PubChem CID71740362
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol
SMILESCC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O5/c1-10(19)9-16-13(15-8-14(16)18(22)23)7-4-11-2-5-12(6-3-11)17(20)21/h2-8,10,19H,9H2,1H3/b7-4+
InChIKeyOMSWKYBSRSLCDV-QPJJXVBHSA-N
XLogP2.25
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol (CID 71740362) is 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol is CC(O)Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol?
The InChIKey is OMSWKYBSRSLCDV-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-10(19)9-16-13(15-8-14(16)18(22)23)7-4-11-2-5-12(6-3-11)17(20)21/h2-8,10,19H,9H2,1H3/b7-4+.
What are the key properties of 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol?
1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol has a molecular weight of 318.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]imidazol-1-yl]propan-2-ol is sourced from PubChem (CID 71740362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).