6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine

C8H10N2O3 — CID 134159226

IUPAC6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])C1=CC2NCCOC2C=C1
InChIInChI=1S/C8H10N2O3/c11-10(12)6-1-2-8-7(5-6)9-3-4-13-8/h1-2,5,7-9H,3-4H2
InChIKeyYGJVDANLJXJOCH-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.07
Rot. Bonds1

About 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine

6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine (PubChem CID 134159226) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
PubChem CID134159226
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])C1=CC2NCCOC2C=C1
InChIInChI=1S/C8H10N2O3/c11-10(12)6-1-2-8-7(5-6)9-3-4-13-8/h1-2,5,7-9H,3-4H2
InChIKeyYGJVDANLJXJOCH-UHFFFAOYSA-N
XLogP0.07
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.07
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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Related Compounds

4a,5a,9a,10-tetrahydro-4H-phenoxazine
CID 122447897
ethane;4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 145202688
10-oxido-3,5a,9a,10-tetrahydro-2H-phenoxazin-10-ium
CID 163471123
8a-Deuterio-6-nitro-2,3,4,4a-tetrahydro-1,4-benzoxazine
CID 101774206
4-ethenyl-3-[(E)-2-nitrobut-1-enyl]-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 145202689

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine (CID 134159226) is 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine is O=[N+]([O-])C1=CC2NCCOC2C=C1.
What is the InChIKey of 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is YGJVDANLJXJOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c11-10(12)6-1-2-8-7(5-6)9-3-4-13-8/h1-2,5,7-9H,3-4H2.
What are the key properties of 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 182.18 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 134159226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).