1-nitro-4-piperidin-1-ylanthracene-9,10-dione

C19H16N2O4 — CID 2846999

IUPAC1-nitro-4-piperidin-1-ylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(N3CCCCC3)c21
InChIInChI=1S/C19H16N2O4/c22-18-12-6-2-3-7-13(12)19(23)17-15(21(24)25)9-8-14(16(17)18)20-10-4-1-5-11-20/h2-3,6-9H,1,4-5,10-11H2
InChIKeySAWJRGSVGPDZCM-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.36
Rot. Bonds2

About 1-nitro-4-piperidin-1-ylanthracene-9,10-dione

1-nitro-4-piperidin-1-ylanthracene-9,10-dione (PubChem CID 2846999) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-nitro-4-piperidin-1-ylanthracene-9,10-dione.

Molecular Properties

Compound Name1-nitro-4-piperidin-1-ylanthracene-9,10-dione
PubChem CID2846999
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1-nitro-4-piperidin-1-ylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(N3CCCCC3)c21
InChIInChI=1S/C19H16N2O4/c22-18-12-6-2-3-7-13(12)19(23)17-15(21(24)25)9-8-14(16(17)18)20-10-4-1-5-11-20/h2-3,6-9H,1,4-5,10-11H2
InChIKeySAWJRGSVGPDZCM-UHFFFAOYSA-N
XLogP3.36
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1,8-di(piperidin-1-yl)anthracene-9,10-dione
CID 11314827
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
CID 71413461
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
1-(2-nitro-3-phenylphenyl)piperidine
CID 139243136
3-nitro-2,6-di(piperidin-1-yl)benzoic acid
CID 2803829
4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one
CID 78293405
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-piperidin-1-ylanthracene-9,10-dione?
The IUPAC name of 1-nitro-4-piperidin-1-ylanthracene-9,10-dione (CID 2846999) is 1-nitro-4-piperidin-1-ylanthracene-9,10-dione.
What is the SMILES notation for 1-nitro-4-piperidin-1-ylanthracene-9,10-dione?
The canonical SMILES for 1-nitro-4-piperidin-1-ylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(N3CCCCC3)c21.
What is the InChIKey of 1-nitro-4-piperidin-1-ylanthracene-9,10-dione?
The InChIKey is SAWJRGSVGPDZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-18-12-6-2-3-7-13(12)19(23)17-15(21(24)25)9-8-14(16(17)18)20-10-4-1-5-11-20/h2-3,6-9H,1,4-5,10-11H2.
What are the key properties of 1-nitro-4-piperidin-1-ylanthracene-9,10-dione?
1-nitro-4-piperidin-1-ylanthracene-9,10-dione has a molecular weight of 336.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-piperidin-1-ylanthracene-9,10-dione is sourced from PubChem (CID 2846999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).