6-nitro-3,4-dihydro-2H-1,4-benzoxazine

C8H8N2O3 — CID 7062225

IUPAC6-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)NCCO2
InChIInChI=1S/C8H8N2O3/c11-10(12)6-1-2-8-7(5-6)9-3-4-13-8/h1-2,5,9H,3-4H2
InChIKeyGZAJZBARYACGSO-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.40
Rot. Bonds1

About 6-nitro-3,4-dihydro-2H-1,4-benzoxazine

6-nitro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 7062225) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 6-nitro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-nitro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID7062225
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name6-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)NCCO2
InChIInChI=1S/C8H8N2O3/c11-10(12)6-1-2-8-7(5-6)9-3-4-13-8/h1-2,5,9H,3-4H2
InChIKeyGZAJZBARYACGSO-UHFFFAOYSA-N
XLogP1.40
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-nitro-3,4-dihydro-2H-1,4-benzoxazine (CID 7062225) is 6-nitro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-nitro-3,4-dihydro-2H-1,4-benzoxazine is O=[N+]([O-])c1ccc2c(c1)NCCO2.
What is the InChIKey of 6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is GZAJZBARYACGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-10(12)6-1-2-8-7(5-6)9-3-4-13-8/h1-2,5,9H,3-4H2.
What are the key properties of 6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
6-nitro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 180.16 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 7062225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).