(6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one

C19H18N2O4 — CID 7343317

IUPAC(6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one
SMILESCCC1(CC)O[C@@H]2c3ccc([N+](=O)[O-])cc3C(=O)N2c2ccccc21
InChIInChI=1S/C19H18N2O4/c1-3-19(4-2)15-7-5-6-8-16(15)20-17(22)14-11-12(21(23)24)9-10-13(14)18(20)25-19/h5-11,18H,3-4H2,1-2H3/t18-/m1/s1
InChIKeyRFQACLSHYIWOMK-GOSISDBHSA-N
MW338.36 g/mol
LogP4.30
Rot. Bonds3

About (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one

(6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one (PubChem CID 7343317) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one.

Molecular Properties

Compound Name(6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one
PubChem CID7343317
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one
SMILESCCC1(CC)O[C@@H]2c3ccc([N+](=O)[O-])cc3C(=O)N2c2ccccc21
InChIInChI=1S/C19H18N2O4/c1-3-19(4-2)15-7-5-6-8-16(15)20-17(22)14-11-12(21(23)24)9-10-13(14)18(20)25-19/h5-11,18H,3-4H2,1-2H3/t18-/m1/s1
InChIKeyRFQACLSHYIWOMK-GOSISDBHSA-N
XLogP4.30
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
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 (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one?
The IUPAC name of (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one (CID 7343317) is (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one.
What is the SMILES notation for (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one?
The canonical SMILES for (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one is CCC1(CC)O[C@@H]2c3ccc([N+](=O)[O-])cc3C(=O)N2c2ccccc21.
What is the InChIKey of (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one?
The InChIKey is RFQACLSHYIWOMK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-3-19(4-2)15-7-5-6-8-16(15)20-17(22)14-11-12(21(23)24)9-10-13(14)18(20)25-19/h5-11,18H,3-4H2,1-2H3/t18-/m1/s1.
What are the key properties of (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one?
(6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one has a molecular weight of 338.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-5,5-diethyl-9-nitro-6aH-isoindolo[2,3-a][3,1]benzoxazin-11-one is sourced from PubChem (CID 7343317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).