4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione

C21H18N2O5 — CID 21350065

IUPAC4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
SMILESO=C(c1ccc(N2CCCCC2)cc1)C1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H18N2O5/c24-19(13-7-9-14(10-8-13)22-11-2-1-3-12-22)18-20(25)15-5-4-6-16(23(27)28)17(15)21(18)26/h4-10,18H,1-3,11-12H2
InChIKeyXQQLVLIHXCRPNX-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.46
Rot. Bonds4

About 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione

4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione (PubChem CID 21350065) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
PubChem CID21350065
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
SMILESO=C(c1ccc(N2CCCCC2)cc1)C1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H18N2O5/c24-19(13-7-9-14(10-8-13)22-11-2-1-3-12-22)18-20(25)15-5-4-6-16(23(27)28)17(15)21(18)26/h4-10,18H,1-3,11-12H2
InChIKeyXQQLVLIHXCRPNX-UHFFFAOYSA-N
XLogP3.46
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione with MolForge

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Related Compounds

tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate
CID 20754883
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
2-[4-(5-methyloxan-2-yl)benzoyl]-4-nitroindene-1,3-dione
CID 142952432
2-hydroxy-4-nitro-2,3-dihydroinden-1-one
CID 154380962
2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55942760
1-[4-[4-(azepan-1-yl)benzoyl]piperidin-1-yl]ethanone
CID 15290033
1-nitro-4-piperidin-1-ylanthracene-9,10-dione
CID 2846999
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2059895
5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one
CID 118000468

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione?
The IUPAC name of 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione (CID 21350065) is 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione.
What is the SMILES notation for 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione?
The canonical SMILES for 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione is O=C(c1ccc(N2CCCCC2)cc1)C1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione?
The InChIKey is XQQLVLIHXCRPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-19(13-7-9-14(10-8-13)22-11-2-1-3-12-22)18-20(25)15-5-4-6-16(23(27)28)17(15)21(18)26/h4-10,18H,1-3,11-12H2.
What are the key properties of 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione?
4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione has a molecular weight of 378.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione is sourced from PubChem (CID 21350065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).