6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine

C29H24N2O3 — CID 24766470

IUPAC6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24N2O3/c1-28(2)25-10-6-7-11-26(25)30-19-22-18-24(31(32)33)16-17-27(22)34-29(28,30)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-18H,19H2,1-2H3
InChIKeyLGFFLNXHMXZSSX-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.80
Rot. Bonds3

About 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine

6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine (PubChem CID 24766470) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine.

Molecular Properties

Compound Name6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine
PubChem CID24766470
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24N2O3/c1-28(2)25-10-6-7-11-26(25)30-19-22-18-24(31(32)33)16-17-27(22)34-29(28,30)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-18H,19H2,1-2H3
InChIKeyLGFFLNXHMXZSSX-UHFFFAOYSA-N
XLogP6.80
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.80
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 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine?
The IUPAC name of 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine (CID 24766470) is 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine.
What is the SMILES notation for 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine?
The canonical SMILES for 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine is CC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine?
The InChIKey is LGFFLNXHMXZSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-28(2)25-10-6-7-11-26(25)30-19-22-18-24(31(32)33)16-17-27(22)34-29(28,30)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-18H,19H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine?
6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine has a molecular weight of 448.52 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-nitro-5a-(4-phenylphenyl)-12H-indolo[2,1-b][1,3]benzoxazine is sourced from PubChem (CID 24766470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).