11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate

C23H15BrN2O2 — CID 67906965

IUPAC11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate
SMILESNc1ccc(Br)c(C(=O)Oc2ccc3ccc4c5ccccc5[nH]c4c3c2)c1
InChIInChI=1S/C23H15BrN2O2/c24-20-10-7-14(25)11-19(20)23(27)28-15-8-5-13-6-9-17-16-3-1-2-4-21(16)26-22(17)18(13)12-15/h1-12,26H,25H2
InChIKeyARLUDSVYLPFGBL-UHFFFAOYSA-N
MW431.29 g/mol
LogP6.04
Rot. Bonds2

About 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate

11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate (PubChem CID 67906965) has the molecular formula C23H15BrN2O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate.

Molecular Properties

Compound Name11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate
PubChem CID67906965
Molecular FormulaC23H15BrN2O2
Molecular Weight431.29 g/mol
Exact Mass430.03
IUPAC Name11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate
SMILESNc1ccc(Br)c(C(=O)Oc2ccc3ccc4c5ccccc5[nH]c4c3c2)c1
InChIInChI=1S/C23H15BrN2O2/c24-20-10-7-14(25)11-19(20)23(27)28-15-8-5-13-6-9-17-16-3-1-2-4-21(16)26-22(17)18(13)12-15/h1-12,26H,25H2
InChIKeyARLUDSVYLPFGBL-UHFFFAOYSA-N
XLogP6.04
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate?
The IUPAC name of 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate (CID 67906965) is 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate.
What is the SMILES notation for 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate?
The canonical SMILES for 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate is Nc1ccc(Br)c(C(=O)Oc2ccc3ccc4c5ccccc5[nH]c4c3c2)c1.
What is the InChIKey of 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate?
The InChIKey is ARLUDSVYLPFGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O2/c24-20-10-7-14(25)11-19(20)23(27)28-15-8-5-13-6-9-17-16-3-1-2-4-21(16)26-22(17)18(13)12-15/h1-12,26H,25H2.
What are the key properties of 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate?
11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate has a molecular weight of 431.29 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11H-benzo[a]carbazol-2-yl 5-amino-2-bromobenzoate is sourced from PubChem (CID 67906965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).