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

C31H26N2O3 — CID 24766472

IUPAC6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26N2O3/c1-30(2)27-10-6-7-11-28(27)32-21-25-20-26(33(34)35)16-17-29(25)36-31(30,32)19-18-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-20H,21H2,1-2H3/b19-18+
InChIKeyPHRBBMXXWQPLIL-VHEBQXMUSA-N
MW474.56 g/mol
LogP7.36
Rot. Bonds4

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

6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine (PubChem CID 24766472) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine.

Molecular Properties

Compound Name6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
PubChem CID24766472
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26N2O3/c1-30(2)27-10-6-7-11-28(27)32-21-25-20-26(33(34)35)16-17-29(25)36-31(30,32)19-18-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-20H,21H2,1-2H3/b19-18+
InChIKeyPHRBBMXXWQPLIL-VHEBQXMUSA-N
XLogP7.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.36
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-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The IUPAC name of 6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine (CID 24766472) is 6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine.
What is the SMILES notation for 6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The canonical SMILES for 6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine is CC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The InChIKey is PHRBBMXXWQPLIL-VHEBQXMUSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-30(2)27-10-6-7-11-28(27)32-21-25-20-26(33(34)35)16-17-29(25)36-31(30,32)19-18-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-20H,21H2,1-2H3/b19-18+.
What are the key properties of 6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
6,6-dimethyl-2-nitro-5a-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine has a molecular weight of 474.56 g/mol, XLogP of 7.36, 4 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-[(E)-2-(4-phenylphenyl)ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine is sourced from PubChem (CID 24766472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).