3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one

C20H18BrNO2 — CID 166070496

IUPAC3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1O)C(C)(C)c1[nH]c3cc(Br)ccc3c1C2=O
InChIInChI=1S/C20H18BrNO2/c1-4-10-7-13-14(9-16(10)23)20(2,3)19-17(18(13)24)12-6-5-11(21)8-15(12)22-19/h5-9,22-23H,4H2,1-3H3
InChIKeyZMHBSNCRHAHQNK-UHFFFAOYSA-N
MW384.27 g/mol
LogP5.07
Rot. Bonds1

About 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one

3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one (PubChem CID 166070496) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
PubChem CID166070496
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1O)C(C)(C)c1[nH]c3cc(Br)ccc3c1C2=O
InChIInChI=1S/C20H18BrNO2/c1-4-10-7-13-14(9-16(10)23)20(2,3)19-17(18(13)24)12-6-5-11(21)8-15(12)22-19/h5-9,22-23H,4H2,1-3H3
InChIKeyZMHBSNCRHAHQNK-UHFFFAOYSA-N
XLogP5.07
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one (CID 166070496) is 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one is CCc1cc2c(cc1O)C(C)(C)c1[nH]c3cc(Br)ccc3c1C2=O.
What is the InChIKey of 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The InChIKey is ZMHBSNCRHAHQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-4-10-7-13-14(9-16(10)23)20(2,3)19-17(18(13)24)12-6-5-11(21)8-15(12)22-19/h5-9,22-23H,4H2,1-3H3.
What are the key properties of 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one has a molecular weight of 384.27 g/mol, XLogP of 5.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-ethyl-8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 166070496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).