7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine

C9H10N2O4 — CID 4252033

IUPAC7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C9H10N2O4/c10-6-4-8-9(5-7(6)11(12)13)15-3-1-2-14-8/h4-5H,1-3,10H2
InChIKeyAFALZDMHQHIVNC-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.34
Rot. Bonds1

About 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine

7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine (PubChem CID 4252033) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine.

Molecular Properties

Compound Name7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine
PubChem CID4252033
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C9H10N2O4/c10-6-4-8-9(5-7(6)11(12)13)15-3-1-2-14-8/h4-5H,1-3,10H2
InChIKeyAFALZDMHQHIVNC-UHFFFAOYSA-N
XLogP1.34
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine?
The IUPAC name of 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine (CID 4252033) is 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine.
What is the SMILES notation for 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine?
The canonical SMILES for 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine is Nc1cc2c(cc1[N+](=O)[O-])OCCCO2.
What is the InChIKey of 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine?
The InChIKey is AFALZDMHQHIVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-6-4-8-9(5-7(6)11(12)13)15-3-1-2-14-8/h4-5H,1-3,10H2.
What are the key properties of 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine?
7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine has a molecular weight of 210.19 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine is sourced from PubChem (CID 4252033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).