8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile

C23H19BrN2O3 — CID 125498118

IUPAC8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESN#Cc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(OCCBr)ccc1C3=O
InChIInChI=1S/C23H19BrN2O3/c24-7-10-29-15-2-4-16-18(12-15)23(5-8-28-9-6-23)22-20(21(16)27)17-3-1-14(13-25)11-19(17)26-22/h1-4,11-12,26H,5-10H2
InChIKeyNRDWQSVBIRNPEK-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.45
Rot. Bonds3

About 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile

8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile (PubChem CID 125498118) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.

Molecular Properties

Compound Name8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
PubChem CID125498118
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
SMILESN#Cc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(OCCBr)ccc1C3=O
InChIInChI=1S/C23H19BrN2O3/c24-7-10-29-15-2-4-16-18(12-15)23(5-8-28-9-6-23)22-20(21(16)27)17-3-1-14(13-25)11-19(17)26-22/h1-4,11-12,26H,5-10H2
InChIKeyNRDWQSVBIRNPEK-UHFFFAOYSA-N
XLogP4.45
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

9-bromo-8-methoxy-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
CID 66834709
8-(2-methoxyethoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834055
N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide
CID 54586751
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 54584815
6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile
CID 134375405
8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834283
8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834106
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid
CID 142767150
9-bromo-8-methoxy-11-oxospiro[7,8-dihydro-5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
CID 135211265
3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
CID 66835027
tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate
CID 66834149

Frequently Asked Questions

What is the IUPAC name of 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The IUPAC name of 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile (CID 125498118) is 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile.
What is the SMILES notation for 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The canonical SMILES for 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is N#Cc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(OCCBr)ccc1C3=O.
What is the InChIKey of 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
The InChIKey is NRDWQSVBIRNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c24-7-10-29-15-2-4-16-18(12-15)23(5-8-28-9-6-23)22-20(21(16)27)17-3-1-14(13-25)11-19(17)26-22/h1-4,11-12,26H,5-10H2.
What are the key properties of 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile?
8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile has a molecular weight of 451.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromoethoxy)-11-oxospiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile is sourced from PubChem (CID 125498118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).