1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine

C13H17N3O4 — CID 12767694

IUPAC1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
SMILESCc1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4/c1-9-8-11(15(17)18)13(12(10(9)2)16(19)20)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3
InChIKeyFNVQRNVKTAXUCS-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.11
Rot. Bonds3

About 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine

1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine (PubChem CID 12767694) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine.

Molecular Properties

Compound Name1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
PubChem CID12767694
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
SMILESCc1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O4/c1-9-8-11(15(17)18)13(12(10(9)2)16(19)20)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3
InChIKeyFNVQRNVKTAXUCS-UHFFFAOYSA-N
XLogP3.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine?
The IUPAC name of 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine (CID 12767694) is 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine.
What is the SMILES notation for 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine?
The canonical SMILES for 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine is Cc1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine?
The InChIKey is FNVQRNVKTAXUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-8-11(15(17)18)13(12(10(9)2)16(19)20)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3.
What are the key properties of 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine?
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine has a molecular weight of 279.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine is sourced from PubChem (CID 12767694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).