N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine

C15H16N3O4+ — CID 9113187

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N3O4/c19-18(20)12-2-1-6-16-15(12)17-7-5-11-3-4-13-14(10-11)22-9-8-21-13/h1-4,6,10H,5,7-9H2,(H,16,17)/p+1
InChIKeyLHVZYROHPPKNPE-UHFFFAOYSA-O
MW302.31 g/mol
LogP1.83
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 9113187) has the molecular formula C15H16N3O4+ and a molecular weight of 302.31 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
PubChem CID9113187
Molecular FormulaC15H16N3O4+
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N3O4/c19-18(20)12-2-1-6-16-15(12)17-7-5-11-3-4-13-14(10-11)22-9-8-21-13/h1-4,6,10H,5,7-9H2,(H,16,17)/p+1
InChIKeyLHVZYROHPPKNPE-UHFFFAOYSA-O
XLogP1.83
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.83
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-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4780898
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine
CID 9024520
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16593579
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 16591950
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine
CID 16564066
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111379646
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine (CID 9113187) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine is O=[N+]([O-])c1ccc[nH+]c1NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is LHVZYROHPPKNPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O4/c19-18(20)12-2-1-6-16-15(12)17-7-5-11-3-4-13-14(10-11)22-9-8-21-13/h1-4,6,10H,5,7-9H2,(H,16,17)/p+1.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 302.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9113187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).