4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide

C17H18N4O3 — CID 6149696

IUPAC4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide
SMILESC=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C17H18N4O3/c1-4-20-15(18-11-16(20)21(23)24)10-7-13-5-8-14(9-6-13)17(22)19-12(2)3/h4-12H,1H2,2-3H3,(H,19,22)/b10-7+
InChIKeyUQLRUPAYBCFSQO-JXMROGBWSA-N
MW326.36 g/mol
LogP3.20
Rot. Bonds6

About 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide

4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide (PubChem CID 6149696) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide
PubChem CID6149696
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide
SMILESC=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C17H18N4O3/c1-4-20-15(18-11-16(20)21(23)24)10-7-13-5-8-14(9-6-13)17(22)19-12(2)3/h4-12H,1H2,2-3H3,(H,19,22)/b10-7+
InChIKeyUQLRUPAYBCFSQO-JXMROGBWSA-N
XLogP3.20
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.20
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 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide (CID 6149696) is 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide is C=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)NC(C)C)cc1.
What is the InChIKey of 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide?
The InChIKey is UQLRUPAYBCFSQO-JXMROGBWSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-20-15(18-11-16(20)21(23)24)10-7-13-5-8-14(9-6-13)17(22)19-12(2)3/h4-12H,1H2,2-3H3,(H,19,22)/b10-7+.
What are the key properties of 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide?
4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide has a molecular weight of 326.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 6149696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).