1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine

C17H20N2O3 — CID 3141040

IUPAC1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine
SMILESO=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCC1)O2
InChIInChI=1S/C17H20N2O3/c20-19(21)15-6-7-16-13(12-15)11-14-5-1-2-8-17(14,22-16)18-9-3-4-10-18/h6-7,11-12H,1-5,8-10H2
InChIKeyKVFKCSNCZVQICP-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.74
Rot. Bonds2

About 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine

1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine (PubChem CID 3141040) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine.

Molecular Properties

Compound Name1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine
PubChem CID3141040
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine
SMILESO=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCC1)O2
InChIInChI=1S/C17H20N2O3/c20-19(21)15-6-7-16-13(12-15)11-14-5-1-2-8-17(14,22-16)18-9-3-4-10-18/h6-7,11-12H,1-5,8-10H2
InChIKeyKVFKCSNCZVQICP-UHFFFAOYSA-N
XLogP3.74
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine?
The IUPAC name of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine (CID 3141040) is 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine.
What is the SMILES notation for 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine?
The canonical SMILES for 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine is O=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCC1)O2.
What is the InChIKey of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine?
The InChIKey is KVFKCSNCZVQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-19(21)15-6-7-16-13(12-15)11-14-5-1-2-8-17(14,22-16)18-9-3-4-10-18/h6-7,11-12H,1-5,8-10H2.
What are the key properties of 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine?
1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine has a molecular weight of 300.36 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl)pyrrolidine is sourced from PubChem (CID 3141040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).