3-nitro-2H-1,2-benzoxazine

C8H6N2O3 — CID 68511059

IUPAC3-nitro-2H-1,2-benzoxazine
SMILESO=[N+]([O-])C1=Cc2ccccc2ON1
InChIInChI=1S/C8H6N2O3/c11-10(12)8-5-6-3-1-2-4-7(6)13-9-8/h1-5,9H
InChIKeyUGAJAVOEVQVMMT-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.16
Rot. Bonds1

About 3-nitro-2H-1,2-benzoxazine

3-nitro-2H-1,2-benzoxazine (PubChem CID 68511059) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-nitro-2H-1,2-benzoxazine.

Molecular Properties

Compound Name3-nitro-2H-1,2-benzoxazine
PubChem CID68511059
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name3-nitro-2H-1,2-benzoxazine
SMILESO=[N+]([O-])C1=Cc2ccccc2ON1
InChIInChI=1S/C8H6N2O3/c11-10(12)8-5-6-3-1-2-4-7(6)13-9-8/h1-5,9H
InChIKeyUGAJAVOEVQVMMT-UHFFFAOYSA-N
XLogP1.16
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.16
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 3-nitro-2H-1,2-benzoxazine?
The IUPAC name of 3-nitro-2H-1,2-benzoxazine (CID 68511059) is 3-nitro-2H-1,2-benzoxazine.
What is the SMILES notation for 3-nitro-2H-1,2-benzoxazine?
The canonical SMILES for 3-nitro-2H-1,2-benzoxazine is O=[N+]([O-])C1=Cc2ccccc2ON1.
What is the InChIKey of 3-nitro-2H-1,2-benzoxazine?
The InChIKey is UGAJAVOEVQVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c11-10(12)8-5-6-3-1-2-4-7(6)13-9-8/h1-5,9H.
What are the key properties of 3-nitro-2H-1,2-benzoxazine?
3-nitro-2H-1,2-benzoxazine has a molecular weight of 178.15 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2H-1,2-benzoxazine is sourced from PubChem (CID 68511059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).