2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate

C10H15ClN2O6 — CID 44888930

IUPAC2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate
SMILESCc1cc[n+](CCC[N+](=O)[O-])c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H15N2O2.ClHO4/c1-9-4-7-11(10(2)8-9)5-3-6-12(13)14;2-1(3,4)5/h4,7-8H,3,5-6H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKNCOROCPJQZCCW-UHFFFAOYSA-M
MW294.69 g/mol
LogP-3.50
Rot. Bonds4

About 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate

2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate (PubChem CID 44888930) has the molecular formula C10H15ClN2O6 and a molecular weight of 294.69 g/mol. Its IUPAC name is 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate.

Molecular Properties

Compound Name2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate
PubChem CID44888930
Molecular FormulaC10H15ClN2O6
Molecular Weight294.69 g/mol
Exact Mass294.06
IUPAC Name2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate
SMILESCc1cc[n+](CCC[N+](=O)[O-])c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H15N2O2.ClHO4/c1-9-4-7-11(10(2)8-9)5-3-6-12(13)14;2-1(3,4)5/h4,7-8H,3,5-6H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKNCOROCPJQZCCW-UHFFFAOYSA-M
XLogP-3.50
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate?
The IUPAC name of 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate (CID 44888930) is 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate.
What is the SMILES notation for 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate?
The canonical SMILES for 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate is Cc1cc[n+](CCC[N+](=O)[O-])c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate?
The InChIKey is KNCOROCPJQZCCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N2O2.ClHO4/c1-9-4-7-11(10(2)8-9)5-3-6-12(13)14;2-1(3,4)5/h4,7-8H,3,5-6H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate?
2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate has a molecular weight of 294.69 g/mol, XLogP of -3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate is sourced from PubChem (CID 44888930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).