(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine

C19H20N2O3 — CID 919364

IUPAC(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCc1ccc2c(c1)C(C)(C)[C@@]1(C)Oc3ccc([N+](=O)[O-])cc3CN21
InChIInChI=1S/C19H20N2O3/c1-12-5-7-16-15(9-12)18(2,3)19(4)20(16)11-13-10-14(21(22)23)6-8-17(13)24-19/h5-10H,11H2,1-4H3/t19-/m1/s1
InChIKeyNJLPYVTXWBLNJW-LJQANCHMSA-N
MW324.38 g/mol
LogP4.31
Rot. Bonds1

About (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine

(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine (PubChem CID 919364) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine.

Molecular Properties

Compound Name(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
PubChem CID919364
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCc1ccc2c(c1)C(C)(C)[C@@]1(C)Oc3ccc([N+](=O)[O-])cc3CN21
InChIInChI=1S/C19H20N2O3/c1-12-5-7-16-15(9-12)18(2,3)19(4)20(16)11-13-10-14(21(22)23)6-8-17(13)24-19/h5-10H,11H2,1-4H3/t19-/m1/s1
InChIKeyNJLPYVTXWBLNJW-LJQANCHMSA-N
XLogP4.31
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.31
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 (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
The IUPAC name of (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine (CID 919364) is (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine.
What is the SMILES notation for (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
The canonical SMILES for (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine is Cc1ccc2c(c1)C(C)(C)[C@@]1(C)Oc3ccc([N+](=O)[O-])cc3CN21.
What is the InChIKey of (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
The InChIKey is NJLPYVTXWBLNJW-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-5-7-16-15(9-12)18(2,3)19(4)20(16)11-13-10-14(21(22)23)6-8-17(13)24-19/h5-10H,11H2,1-4H3/t19-/m1/s1.
What are the key properties of (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine has a molecular weight of 324.38 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine is sourced from PubChem (CID 919364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).