2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine

C13H12N2O5 — CID 43463989

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O5/c14-13(10-3-4-12(20-10)15(16)17)8-1-2-9-11(7-8)19-6-5-18-9/h1-4,7,13H,5-6,14H2
InChIKeyWUWMFTVFTJVERG-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.01
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine

2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine (PubChem CID 43463989) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine
PubChem CID43463989
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O5/c14-13(10-3-4-12(20-10)15(16)17)8-1-2-9-11(7-8)19-6-5-18-9/h1-4,7,13H,5-6,14H2
InChIKeyWUWMFTVFTJVERG-UHFFFAOYSA-N
XLogP2.01
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384480
(3,4-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384511
(5-nitrofuran-2-yl)-phenylmethanamine
CID 43463910
2,3-dihydro-1,4-benzodioxin-6-yl-(2,5-dimethylfuran-3-yl)methanamine
CID 43463994
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312431
2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43482480
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
(2,5-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384513
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485
(R)-(5-nitrofuran-2-yl)-(oxan-4-yl)methanamine
CID 131293376

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine (CID 43463989) is 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine is NC(c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine?
The InChIKey is WUWMFTVFTJVERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c14-13(10-3-4-12(20-10)15(16)17)8-1-2-9-11(7-8)19-6-5-18-9/h1-4,7,13H,5-6,14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine?
2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine has a molecular weight of 276.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 43463989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).