(4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one

C16H13N3O3 — CID 142597283

IUPAC(4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one
SMILESC=Cc1c(C)/c(=C\C)c2nc3ccc([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C16H13N3O3/c1-4-11-9(3)12(5-2)16(20)18-14-8-10(19(21)22)6-7-13(14)17-15(11)18/h4-8H,2H2,1,3H3/b11-4+
InChIKeyGJXNTEUDZZCQCW-NYYWCZLTSA-N
MW295.30 g/mol
LogP2.23
Rot. Bonds2

About (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one

(4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one (PubChem CID 142597283) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one
PubChem CID142597283
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name(4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one
SMILESC=Cc1c(C)/c(=C\C)c2nc3ccc([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C16H13N3O3/c1-4-11-9(3)12(5-2)16(20)18-14-8-10(19(21)22)6-7-13(14)17-15(11)18/h4-8H,2H2,1,3H3/b11-4+
InChIKeyGJXNTEUDZZCQCW-NYYWCZLTSA-N
XLogP2.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one?
The IUPAC name of (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one (CID 142597283) is (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one?
The canonical SMILES for (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one is C=Cc1c(C)/c(=C\C)c2nc3ccc([N+](=O)[O-])cc3n2c1=O.
What is the InChIKey of (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one?
The InChIKey is GJXNTEUDZZCQCW-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-4-11-9(3)12(5-2)16(20)18-14-8-10(19(21)22)6-7-13(14)17-15(11)18/h4-8H,2H2,1,3H3/b11-4+.
What are the key properties of (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one?
(4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one has a molecular weight of 295.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethenyl-4-ethylidene-3-methyl-8-nitropyrido[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 142597283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).