9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile

C22H19BrN2O3 — CID 135211265

IUPAC9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESCOC1CC2=C(C=C1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C21CCOCC1
InChIInChI=1S/C22H19BrN2O3/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/h2-3,8-9,18,25H,4-7,10H2,1H3
InChIKeyURPLBGDEZKEGGP-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.28
Rot. Bonds1

About 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile

9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile (PubChem CID 135211265) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
PubChem CID135211265
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESCOC1CC2=C(C=C1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C21CCOCC1
InChIInChI=1S/C22H19BrN2O3/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/h2-3,8-9,18,25H,4-7,10H2,1H3
InChIKeyURPLBGDEZKEGGP-UHFFFAOYSA-N
XLogP4.28
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.28
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[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The IUPAC name of 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile (CID 135211265) is 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.
What is the SMILES notation for 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The canonical SMILES for 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is COC1CC2=C(C=C1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C21CCOCC1.
What is the InChIKey of 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The InChIKey is URPLBGDEZKEGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/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/h2-3,8-9,18,25H,4-7,10H2,1H3.
What are the key properties of 9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile has a molecular weight of 439.31 g/mol, XLogP of 4.28, 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[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is sourced from PubChem (CID 135211265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).