4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one

C15H18N4O5 — CID 75436444

IUPAC4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one
SMILESO=C1CC(C2CCCCN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CN1
InChIInChI=1S/C15H18N4O5/c20-15-7-10(9-16-15)12-3-1-2-6-17(12)13-5-4-11(18(21)22)8-14(13)19(23)24/h4-5,8,10,12H,1-3,6-7,9H2,(H,16,20)
InChIKeyUQARRSRUJPPSQF-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.00
Rot. Bonds4

About 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one

4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one (PubChem CID 75436444) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one
PubChem CID75436444
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one
SMILESO=C1CC(C2CCCCN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CN1
InChIInChI=1S/C15H18N4O5/c20-15-7-10(9-16-15)12-3-1-2-6-17(12)13-5-4-11(18(21)22)8-14(13)19(23)24/h4-5,8,10,12H,1-3,6-7,9H2,(H,16,20)
InChIKeyUQARRSRUJPPSQF-UHFFFAOYSA-N
XLogP2.00
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4R)-4-[(2R)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]pyrrolidin-2-one
CID 97250167
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
CID 102726982
2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole
CID 97211593
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
(2R)-1-(2,4-dinitrophenyl)-2-methylpiperazine
CID 94546231
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
7-(2,4-dinitrophenyl)azepan-2-one
CID 121009002

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one (CID 75436444) is 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one is O=C1CC(C2CCCCN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CN1.
What is the InChIKey of 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one?
The InChIKey is UQARRSRUJPPSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c20-15-7-10(9-16-15)12-3-1-2-6-17(12)13-5-4-11(18(21)22)8-14(13)19(23)24/h4-5,8,10,12H,1-3,6-7,9H2,(H,16,20).
What are the key properties of 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one?
4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one has a molecular weight of 334.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 75436444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).