2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine

C15H15N3O3 — CID 10779484

IUPAC2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine
SMILESCC1(C)CN(c2ccccn2)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H15N3O3/c1-15(2)10-17(14-5-3-4-8-16-14)12-9-11(18(19)20)6-7-13(12)21-15/h3-9H,10H2,1-2H3
InChIKeyQORCNFNWPLTKNK-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.30
Rot. Bonds2

About 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine

2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine (PubChem CID 10779484) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine
PubChem CID10779484
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine
SMILESCC1(C)CN(c2ccccn2)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H15N3O3/c1-15(2)10-17(14-5-3-4-8-16-14)12-9-11(18(19)20)6-7-13(12)21-15/h3-9H,10H2,1-2H3
InChIKeyQORCNFNWPLTKNK-UHFFFAOYSA-N
XLogP3.30
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine?
The IUPAC name of 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine (CID 10779484) is 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine?
The canonical SMILES for 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine is CC1(C)CN(c2ccccn2)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine?
The InChIKey is QORCNFNWPLTKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-15(2)10-17(14-5-3-4-8-16-14)12-9-11(18(19)20)6-7-13(12)21-15/h3-9H,10H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine?
2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine has a molecular weight of 285.30 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4-pyridin-2-yl-3H-1,4-benzoxazine is sourced from PubChem (CID 10779484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).