9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile

C22H17BrN2O3 — CID 66834709

IUPAC9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESCOc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C21CCOCC1
InChIInChI=1S/C22H17BrN2O3/c1-27-18-10-15-14(9-16(18)23)20(26)19-13-3-2-12(11-24)8-17(13)25-21(19)22(15)4-6-28-7-5-22/h2-3,8-10,25H,4-7H2,1H3
InChIKeyRTJNVACFOSFTSH-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.45
Rot. Bonds1

About 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile

9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile (PubChem CID 66834709) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
PubChem CID66834709
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESCOc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C21CCOCC1
InChIInChI=1S/C22H17BrN2O3/c1-27-18-10-15-14(9-16(18)23)20(26)19-13-3-2-12(11-24)8-17(13)25-21(19)22(15)4-6-28-7-5-22/h2-3,8-10,25H,4-7H2,1H3
InChIKeyRTJNVACFOSFTSH-UHFFFAOYSA-N
XLogP4.45
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The IUPAC name of 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile (CID 66834709) is 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.
What is the SMILES notation for 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The canonical SMILES for 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is COc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C21CCOCC1.
What is the InChIKey of 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The InChIKey is RTJNVACFOSFTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-27-18-10-15-14(9-16(18)23)20(26)19-13-3-2-12(11-24)8-17(13)25-21(19)22(15)4-6-28-7-5-22/h2-3,8-10,25H,4-7H2,1H3.
What are the key properties of 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile has a molecular weight of 437.29 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is sourced from PubChem (CID 66834709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).