3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one

C14H12N2O3 — CID 42612277

IUPAC3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one
SMILESO=C1CCCn2c1ccc2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O3/c17-14-2-1-9-15-12(7-8-13(14)15)10-3-5-11(6-4-10)16(18)19/h3-8H,1-2,9H2
InChIKeyHYCLGUARVLEHDF-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.04
Rot. Bonds2

About 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one

3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one (PubChem CID 42612277) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one
PubChem CID42612277
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one
SMILESO=C1CCCn2c1ccc2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O3/c17-14-2-1-9-15-12(7-8-13(14)15)10-3-5-11(6-4-10)16(18)19/h3-8H,1-2,9H2
InChIKeyHYCLGUARVLEHDF-UHFFFAOYSA-N
XLogP3.04
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
1-(4-fluorophenyl)-2-[3-(4-nitrophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 34909240
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone chloride
CID 46877452
1-(4-nitroanilino)pyrrolidin-2-one
CID 3842405
1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 163409462
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
1-cyclopropyl-6-(4-nitrophenyl)-2-oxopyridine-3-carbonitrile
CID 82516957
1-(4-nitrophenyl)azepan-2-one
CID 58962770
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one
CID 58168686
7-(4-nitrophenyl)-6-phenyl-2,3-dihydro-1H-indolizin-5-imine
CID 177426802

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one?
The IUPAC name of 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one (CID 42612277) is 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one.
What is the SMILES notation for 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one?
The canonical SMILES for 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one is O=C1CCCn2c1ccc2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one?
The InChIKey is HYCLGUARVLEHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-14-2-1-9-15-12(7-8-13(14)15)10-3-5-11(6-4-10)16(18)19/h3-8H,1-2,9H2.
What are the key properties of 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one?
3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one has a molecular weight of 256.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-6,7-dihydro-5H-indolizin-8-one is sourced from PubChem (CID 42612277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).