2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one

C20H19N3O3 — CID 4102106

IUPAC2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one
SMILESO=C1c2ccccc2C(=NC2CCCCN2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O3/c24-20-16-6-2-1-5-15(16)19(22-17-7-3-4-12-21-17)18(20)13-8-10-14(11-9-13)23(25)26/h1-2,5-6,8-11,17-18,21H,3-4,7,12H2
InChIKeyMHRYKZAJHLGQQG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.46
Rot. Bonds3

About 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one

2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one (PubChem CID 4102106) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one
PubChem CID4102106
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one
SMILESO=C1c2ccccc2C(=NC2CCCCN2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O3/c24-20-16-6-2-1-5-15(16)19(22-17-7-3-4-12-21-17)18(20)13-8-10-14(11-9-13)23(25)26/h1-2,5-6,8-11,17-18,21H,3-4,7,12H2
InChIKeyMHRYKZAJHLGQQG-UHFFFAOYSA-N
XLogP3.46
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-nitrophenyl)-3-quinolin-7-yliminoinden-1-one
CID 129377287
5-nitro-2-phenylindene-1,3-dione
CID 12776975
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 596509
4-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 117060490
16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 132850693
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52948756
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
(2R)-3-cyclopropyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012085

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one?
The IUPAC name of 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one (CID 4102106) is 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one.
What is the SMILES notation for 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one?
The canonical SMILES for 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one is O=C1c2ccccc2C(=NC2CCCCN2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one?
The InChIKey is MHRYKZAJHLGQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-20-16-6-2-1-5-15(16)19(22-17-7-3-4-12-21-17)18(20)13-8-10-14(11-9-13)23(25)26/h1-2,5-6,8-11,17-18,21H,3-4,7,12H2.
What are the key properties of 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one?
2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one has a molecular weight of 349.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one is sourced from PubChem (CID 4102106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).