1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine

C14H12N4O6 — CID 71413462

IUPAC1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])ccc(N3CCCC3)c2c1
InChIInChI=1S/C14H12N4O6/c19-16(20)9-7-10-11(15-5-1-2-6-15)3-4-12(17(21)22)14(10)13(8-9)18(23)24/h3-4,7-8H,1-2,5-6H2
InChIKeyIHNCBRWZYYBRHH-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.16
Rot. Bonds4

About 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine

1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine (PubChem CID 71413462) has the molecular formula C14H12N4O6 and a molecular weight of 332.27 g/mol. Its IUPAC name is 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine
PubChem CID71413462
Molecular FormulaC14H12N4O6
Molecular Weight332.27 g/mol
Exact Mass332.08
IUPAC Name1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])ccc(N3CCCC3)c2c1
InChIInChI=1S/C14H12N4O6/c19-16(20)9-7-10-11(15-5-1-2-6-15)3-4-12(17(21)22)14(10)13(8-9)18(23)24/h3-4,7-8H,1-2,5-6H2
InChIKeyIHNCBRWZYYBRHH-UHFFFAOYSA-N
XLogP3.16
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
CID 71413461
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine?
The IUPAC name of 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine (CID 71413462) is 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine.
What is the SMILES notation for 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine?
The canonical SMILES for 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine is O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])ccc(N3CCCC3)c2c1.
What is the InChIKey of 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine?
The InChIKey is IHNCBRWZYYBRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6/c19-16(20)9-7-10-11(15-5-1-2-6-15)3-4-12(17(21)22)14(10)13(8-9)18(23)24/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine?
1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine has a molecular weight of 332.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,7-trinitronaphthalen-1-yl)pyrrolidine is sourced from PubChem (CID 71413462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).