4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine

C14H14N2O4 — CID 6610617

IUPAC4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine
SMILESCC1(C)OC(c2ccc([N+](=O)[O-])o2)Nc2ccccc21
InChIInChI=1S/C14H14N2O4/c1-14(2)9-5-3-4-6-10(9)15-13(20-14)11-7-8-12(19-11)16(17)18/h3-8,13,15H,1-2H3
InChIKeyRRNLJVVCMGCOLT-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.56
Rot. Bonds2

About 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine

4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 6610617) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine
PubChem CID6610617
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine
SMILESCC1(C)OC(c2ccc([N+](=O)[O-])o2)Nc2ccccc21
InChIInChI=1S/C14H14N2O4/c1-14(2)9-5-3-4-6-10(9)15-13(20-14)11-7-8-12(19-11)16(17)18/h3-8,13,15H,1-2H3
InChIKeyRRNLJVVCMGCOLT-UHFFFAOYSA-N
XLogP3.56
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
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 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine (CID 6610617) is 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine is CC1(C)OC(c2ccc([N+](=O)[O-])o2)Nc2ccccc21.
What is the InChIKey of 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is RRNLJVVCMGCOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14(2)9-5-3-4-6-10(9)15-13(20-14)11-7-8-12(19-11)16(17)18/h3-8,13,15H,1-2H3.
What are the key properties of 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 274.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(5-nitrofuran-2-yl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 6610617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).