3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine

C11H14N2O5 — CID 55065405

IUPAC3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine
SMILESNCCCOc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C11H14N2O5/c12-2-1-3-16-9-7-11-10(17-4-5-18-11)6-8(9)13(14)15/h6-7H,1-5,12H2
InChIKeyCOYBQVVATMRXGW-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.09
Rot. Bonds5

About 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine (PubChem CID 55065405) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine
PubChem CID55065405
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine
SMILESNCCCOc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C11H14N2O5/c12-2-1-3-16-9-7-11-10(17-4-5-18-11)6-8(9)13(14)15/h6-7H,1-5,12H2
InChIKeyCOYBQVVATMRXGW-UHFFFAOYSA-N
XLogP1.09
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one
CID 55065406
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine
CID 106750124
6-(2-iodophenoxy)-7-nitro-2,3-dihydro-1,4-benzodioxine
CID 60965780
12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
CID 11134605
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine
CID 62409820
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
CID 24561546
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
CID 167530155
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10747227

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine?
The IUPAC name of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine (CID 55065405) is 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine?
The canonical SMILES for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine is NCCCOc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine?
The InChIKey is COYBQVVATMRXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c12-2-1-3-16-9-7-11-10(17-4-5-18-11)6-8(9)13(14)15/h6-7H,1-5,12H2.
What are the key properties of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine?
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine has a molecular weight of 254.24 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine is sourced from PubChem (CID 55065405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).