2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol

C21H22N2O4 — CID 136897674

IUPAC2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol
SMILESCC1(C)c2ccccc2N2CCCOC21/C=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C21H22N2O4/c1-20(2)17-6-3-4-7-18(17)22-12-5-13-27-21(20,22)11-10-15-14-16(23(25)26)8-9-19(15)24/h3-4,6-11,14,24H,5,12-13H2,1-2H3/b11-10+
InChIKeyCLMGSGBEUPUQOV-ZHACJKMWSA-N
MW366.42 g/mol
LogP4.23
Rot. Bonds3

About 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol

2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol (PubChem CID 136897674) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol
PubChem CID136897674
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol
SMILESCC1(C)c2ccccc2N2CCCOC21/C=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C21H22N2O4/c1-20(2)17-6-3-4-7-18(17)22-12-5-13-27-21(20,22)11-10-15-14-16(23(25)26)8-9-19(15)24/h3-4,6-11,14,24H,5,12-13H2,1-2H3/b11-10+
InChIKeyCLMGSGBEUPUQOV-ZHACJKMWSA-N
XLogP4.23
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol (CID 136897674) is 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol is CC1(C)c2ccccc2N2CCCOC21/C=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol?
The InChIKey is CLMGSGBEUPUQOV-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-20(2)17-6-3-4-7-18(17)22-12-5-13-27-21(20,22)11-10-15-14-16(23(25)26)8-9-19(15)24/h3-4,6-11,14,24H,5,12-13H2,1-2H3/b11-10+.
What are the key properties of 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol?
2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol has a molecular weight of 366.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-4-nitrophenol is sourced from PubChem (CID 136897674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).