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

C33H28N2O3 — CID 24766571

IUPAC6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21/C=C/c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C33H28N2O3/c1-32(2)29-10-6-7-11-30(29)34-23-27-22-28(35(36)37)18-19-31(27)38-33(32,34)21-20-26-16-14-25(15-17-26)13-12-24-8-4-3-5-9-24/h3-22H,23H2,1-2H3/b13-12+,21-20+
InChIKeyMZEYJPIXXMCGKJ-TUHJNPCUSA-N
MW500.60 g/mol
LogP7.87
Rot. Bonds5

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

6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine (PubChem CID 24766571) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine.

Molecular Properties

Compound Name6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
PubChem CID24766571
Molecular FormulaC33H28N2O3
Molecular Weight500.60 g/mol
Exact Mass500.21
IUPAC Name6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21/C=C/c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C33H28N2O3/c1-32(2)29-10-6-7-11-30(29)34-23-27-22-28(35(36)37)18-19-31(27)38-33(32,34)21-20-26-16-14-25(15-17-26)13-12-24-8-4-3-5-9-24/h3-22H,23H2,1-2H3/b13-12+,21-20+
InChIKeyMZEYJPIXXMCGKJ-TUHJNPCUSA-N
XLogP7.87
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.87
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'}, {'alert_name': 'stilbene', '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-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The IUPAC name of 6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine (CID 24766571) is 6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine.
What is the SMILES notation for 6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The canonical SMILES for 6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine is CC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21/C=C/c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of 6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The InChIKey is MZEYJPIXXMCGKJ-TUHJNPCUSA-N. The full InChI is InChI=1S/C33H28N2O3/c1-32(2)29-10-6-7-11-30(29)34-23-27-22-28(35(36)37)18-19-31(27)38-33(32,34)21-20-26-16-14-25(15-17-26)13-12-24-8-4-3-5-9-24/h3-22H,23H2,1-2H3/b13-12+,21-20+.
What are the key properties of 6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
6,6-dimethyl-2-nitro-5a-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine has a molecular weight of 500.60 g/mol, XLogP of 7.87, 5 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-[(E)-2-phenylethenyl]phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine is sourced from PubChem (CID 24766571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).