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

C11H15N3O4 — CID 177352307

IUPAC1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
SMILESCC(O)c1c([N+](=O)[O-])cc2c(c1N)N(C)CCO2
InChIInChI=1S/C11H15N3O4/c1-6(15)9-7(14(16)17)5-8-11(10(9)12)13(2)3-4-18-8/h5-6,15H,3-4,12H2,1-2H3
InChIKeyNWQYIGDPPXTVDG-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.06
Rot. Bonds2

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

1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol (PubChem CID 177352307) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol.

Molecular Properties

Compound Name1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
PubChem CID177352307
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
SMILESCC(O)c1c([N+](=O)[O-])cc2c(c1N)N(C)CCO2
InChIInChI=1S/C11H15N3O4/c1-6(15)9-7(14(16)17)5-8-11(10(9)12)13(2)3-4-18-8/h5-6,15H,3-4,12H2,1-2H3
InChIKeyNWQYIGDPPXTVDG-UHFFFAOYSA-N
XLogP1.06
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
The IUPAC name of 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol (CID 177352307) is 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol.
What is the SMILES notation for 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
The canonical SMILES for 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol is CC(O)c1c([N+](=O)[O-])cc2c(c1N)N(C)CCO2.
What is the InChIKey of 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
The InChIKey is NWQYIGDPPXTVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6(15)9-7(14(16)17)5-8-11(10(9)12)13(2)3-4-18-8/h5-6,15H,3-4,12H2,1-2H3.
What are the key properties of 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol?
1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol has a molecular weight of 253.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol is sourced from PubChem (CID 177352307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).