methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate

C21H16BrNO2 — CID 126633002

IUPACmethyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cccc2c1c1ccccc1n2C
InChIInChI=1S/C21H16BrNO2/c1-23-18-8-4-3-6-16(18)20-15(7-5-9-19(20)23)14-11-10-13(22)12-17(14)21(24)25-2/h3-12H,1-2H3
InChIKeyKLUWGKYSBQRWIX-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.55
Rot. Bonds2

About methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate

methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate (PubChem CID 126633002) has the molecular formula C21H16BrNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
PubChem CID126633002
Molecular FormulaC21H16BrNO2
Molecular Weight394.27 g/mol
Exact Mass393.04
IUPAC Namemethyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cccc2c1c1ccccc1n2C
InChIInChI=1S/C21H16BrNO2/c1-23-18-8-4-3-6-16(18)20-15(7-5-9-19(20)23)14-11-10-13(22)12-17(14)21(24)25-2/h3-12H,1-2H3
InChIKeyKLUWGKYSBQRWIX-UHFFFAOYSA-N
XLogP5.55
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
The IUPAC name of methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate (CID 126633002) is methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate is COC(=O)c1cc(Br)ccc1-c1cccc2c1c1ccccc1n2C.
What is the InChIKey of methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
The InChIKey is KLUWGKYSBQRWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2/c1-23-18-8-4-3-6-16(18)20-15(7-5-9-19(20)23)14-11-10-13(22)12-17(14)21(24)25-2/h3-12H,1-2H3.
What are the key properties of methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate?
methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate has a molecular weight of 394.27 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate is sourced from PubChem (CID 126633002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).