3-(5-methyl-2-nitrophenoxy)propylazanium

C10H15N2O3+ — CID 5276881

IUPAC3-(5-methyl-2-nitrophenoxy)propylazanium
SMILESCc1ccc([N+](=O)[O-])c(OCCC[NH3+])c1
InChIInChI=1S/C10H14N2O3/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11/h3-4,7H,2,5-6,11H2,1H3/p+1
InChIKeyNWOZERLSSAFYIR-UHFFFAOYSA-O
MW211.24 g/mol
LogP0.91
Rot. Bonds5

About 3-(5-methyl-2-nitrophenoxy)propylazanium

3-(5-methyl-2-nitrophenoxy)propylazanium (PubChem CID 5276881) has the molecular formula C10H15N2O3+ and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-(5-methyl-2-nitrophenoxy)propylazanium.

Molecular Properties

Compound Name3-(5-methyl-2-nitrophenoxy)propylazanium
PubChem CID5276881
Molecular FormulaC10H15N2O3+
Molecular Weight211.24 g/mol
Exact Mass211.11
IUPAC Name3-(5-methyl-2-nitrophenoxy)propylazanium
SMILESCc1ccc([N+](=O)[O-])c(OCCC[NH3+])c1
InChIInChI=1S/C10H14N2O3/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11/h3-4,7H,2,5-6,11H2,1H3/p+1
InChIKeyNWOZERLSSAFYIR-UHFFFAOYSA-O
XLogP0.91
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-Methoxy-p-toluidine
CID 170219
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CID 602961
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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-nitrophenoxy)propylazanium?
The IUPAC name of 3-(5-methyl-2-nitrophenoxy)propylazanium (CID 5276881) is 3-(5-methyl-2-nitrophenoxy)propylazanium.
What is the SMILES notation for 3-(5-methyl-2-nitrophenoxy)propylazanium?
The canonical SMILES for 3-(5-methyl-2-nitrophenoxy)propylazanium is Cc1ccc([N+](=O)[O-])c(OCCC[NH3+])c1.
What is the InChIKey of 3-(5-methyl-2-nitrophenoxy)propylazanium?
The InChIKey is NWOZERLSSAFYIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N2O3/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11/h3-4,7H,2,5-6,11H2,1H3/p+1.
What are the key properties of 3-(5-methyl-2-nitrophenoxy)propylazanium?
3-(5-methyl-2-nitrophenoxy)propylazanium has a molecular weight of 211.24 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitrophenoxy)propylazanium is sourced from PubChem (CID 5276881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).