7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine

C8H8N2O4 — CID 131563649

IUPAC7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESNc1cc([N+](=O)[O-])cc2c1OCCO2
InChIInChI=1S/C8H8N2O4/c9-6-3-5(10(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2,9H2
InChIKeyZOTHQBSFEYNDTL-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.95
Rot. Bonds1

About 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine

7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 131563649) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

Compound Name7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
PubChem CID131563649
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESNc1cc([N+](=O)[O-])cc2c1OCCO2
InChIInChI=1S/C8H8N2O4/c9-6-3-5(10(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2,9H2
InChIKeyZOTHQBSFEYNDTL-UHFFFAOYSA-N
XLogP0.95
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

8-amino-6-nitro-2,3-dihydrochromen-4-one
CID 130054581
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 20544709
3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
CID 10865524
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 134327645
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 20544741
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
CID 134096625
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
11,24-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-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine?
The IUPAC name of 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine (CID 131563649) is 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine.
What is the SMILES notation for 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine?
The canonical SMILES for 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine is Nc1cc([N+](=O)[O-])cc2c1OCCO2.
What is the InChIKey of 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine?
The InChIKey is ZOTHQBSFEYNDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-6-3-5(10(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2,9H2.
What are the key properties of 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine?
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 196.16 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 131563649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).