2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione

C20H17N3O5 — CID 168517417

IUPAC2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione
SMILESO=C(c1cc(N2C(=O)c3ccccc3C2=O)cc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C20H17N3O5/c24-18(21-8-4-1-5-9-21)13-10-14(12-15(11-13)23(27)28)22-19(25)16-6-2-3-7-17(16)20(22)26/h2-3,6-7,10-12H,1,4-5,8-9H2
InChIKeyJHGPSINBTNRWAH-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.02
Rot. Bonds3

About 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione

2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione (PubChem CID 168517417) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione
PubChem CID168517417
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione
SMILESO=C(c1cc(N2C(=O)c3ccccc3C2=O)cc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C20H17N3O5/c24-18(21-8-4-1-5-9-21)13-10-14(12-15(11-13)23(27)28)22-19(25)16-6-2-3-7-17(16)20(22)26/h2-3,6-7,10-12H,1,4-5,8-9H2
InChIKeyJHGPSINBTNRWAH-UHFFFAOYSA-N
XLogP3.02
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.02
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 120549983
2-[3-(4-methylpiperidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 4266311
2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23933938

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione (CID 168517417) is 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione is O=C(c1cc(N2C(=O)c3ccccc3C2=O)cc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione?
The InChIKey is JHGPSINBTNRWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-18(21-8-4-1-5-9-21)13-10-14(12-15(11-13)23(27)28)22-19(25)16-6-2-3-7-17(16)20(22)26/h2-3,6-7,10-12H,1,4-5,8-9H2.
What are the key properties of 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione?
2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione has a molecular weight of 379.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).