9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C20H15BrN2O2 — CID 54578544

IUPAC9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C20H15BrN2O2/c1-20(2)13-8-16(25-3)14(21)7-12(13)18(24)17-11-5-4-10(9-22)6-15(11)23-19(17)20/h4-8,23H,1-3H3
InChIKeyGUISUVNGHUNBTO-UHFFFAOYSA-N
MW395.26 g/mol
LogP4.68
Rot. Bonds1

About 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 54578544) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID54578544
Molecular FormulaC20H15BrN2O2
Molecular Weight395.26 g/mol
Exact Mass394.03
IUPAC Name9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C20H15BrN2O2/c1-20(2)13-8-16(25-3)14(21)7-12(13)18(24)17-11-5-4-10(9-22)6-15(11)23-19(17)20/h4-8,23H,1-3H3
InChIKeyGUISUVNGHUNBTO-UHFFFAOYSA-N
XLogP4.68
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 54578544) is 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is COc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is GUISUVNGHUNBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c1-20(2)13-8-16(25-3)14(21)7-12(13)18(24)17-11-5-4-10(9-22)6-15(11)23-19(17)20/h4-8,23H,1-3H3.
What are the key properties of 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 395.26 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 54578544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).