N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine

C13H12N3O4+ — CID 9196194

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4/c17-16(18)10-2-1-5-14-13(10)15-7-9-3-4-11-12(6-9)20-8-19-11/h1-6H,7-8H2,(H,14,15)/p+1
InChIKeyDYIRNRYQIRXIEG-UHFFFAOYSA-O
MW274.26 g/mol
LogP1.75
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine (PubChem CID 9196194) has the molecular formula C13H12N3O4+ and a molecular weight of 274.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
PubChem CID9196194
Molecular FormulaC13H12N3O4+
Molecular Weight274.26 g/mol
Exact Mass274.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4/c17-16(18)10-2-1-5-14-13(10)15-7-9-3-4-11-12(6-9)20-8-19-11/h1-6H,7-8H2,(H,14,15)/p+1
InChIKeyDYIRNRYQIRXIEG-UHFFFAOYSA-O
XLogP1.75
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113187
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine
CID 9024520
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine
CID 4614540
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
CID 84552456
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111843869
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
CID 47044501

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine (CID 9196194) is N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine is O=[N+]([O-])c1ccc[nH+]c1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine?
The InChIKey is DYIRNRYQIRXIEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N3O4/c17-16(18)10-2-1-5-14-13(10)15-7-9-3-4-11-12(6-9)20-8-19-11/h1-6H,7-8H2,(H,14,15)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine has a molecular weight of 274.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9196194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).