1-(4,8-dinitronaphthalen-1-yl)pyrrolidine

C14H13N3O4 — CID 71413461

IUPAC1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H13N3O4/c18-16(19)11-6-7-12(15-8-1-2-9-15)14-10(11)4-3-5-13(14)17(20)21/h3-7H,1-2,8-9H2
InChIKeyIJUCRPUKOUBNDI-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.26
Rot. Bonds3

About 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine

1-(4,8-dinitronaphthalen-1-yl)pyrrolidine (PubChem CID 71413461) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
PubChem CID71413461
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H13N3O4/c18-16(19)11-6-7-12(15-8-1-2-9-15)14-10(11)4-3-5-13(14)17(20)21/h3-7H,1-2,8-9H2
InChIKeyIJUCRPUKOUBNDI-UHFFFAOYSA-N
XLogP3.26
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.26
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'}

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Related Compounds

1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine
CID 71413462
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1,5,9-trinitrotriphenylene
CID 86227277
5-morpholin-4-yl-8-nitronaphthalene-1-carboxylic acid
CID 54858952
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-nitro-4-piperidin-1-ylanthracene-9,10-dione
CID 2846999
3-nitro-2,6-di(piperidin-1-yl)benzoic acid
CID 2803829
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865

Frequently Asked Questions

What is the IUPAC name of 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine?
The IUPAC name of 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine (CID 71413461) is 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine.
What is the SMILES notation for 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine?
The canonical SMILES for 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine is O=[N+]([O-])c1ccc(N2CCCC2)c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine?
The InChIKey is IJUCRPUKOUBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-16(19)11-6-7-12(15-8-1-2-9-15)14-10(11)4-3-5-13(14)17(20)21/h3-7H,1-2,8-9H2.
What are the key properties of 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine?
1-(4,8-dinitronaphthalen-1-yl)pyrrolidine has a molecular weight of 287.27 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8-dinitronaphthalen-1-yl)pyrrolidine is sourced from PubChem (CID 71413461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).