1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol

C11H13N3O6 — CID 177352245

IUPAC1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
SMILESCC(O)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])N(C)CCO2
InChIInChI=1S/C11H13N3O6/c1-6(15)9-7(13(16)17)5-8-10(11(9)14(18)19)12(2)3-4-20-8/h5-6,15H,3-4H2,1-2H3
InChIKeyIFWCCMKHOAFWNH-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.38
Rot. Bonds3

About 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol

1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol (PubChem CID 177352245) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol.

Molecular Properties

Compound Name1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
PubChem CID177352245
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
SMILESCC(O)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])N(C)CCO2
InChIInChI=1S/C11H13N3O6/c1-6(15)9-7(13(16)17)5-8-10(11(9)14(18)19)12(2)3-4-20-8/h5-6,15H,3-4H2,1-2H3
InChIKeyIFWCCMKHOAFWNH-UHFFFAOYSA-N
XLogP1.38
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
The IUPAC name of 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol (CID 177352245) is 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol.
What is the SMILES notation for 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
The canonical SMILES for 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol is CC(O)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])N(C)CCO2.
What is the InChIKey of 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
The InChIKey is IFWCCMKHOAFWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-6(15)9-7(13(16)17)5-8-10(11(9)14(18)19)12(2)3-4-20-8/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol has a molecular weight of 283.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5,7-dinitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol is sourced from PubChem (CID 177352245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).