5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid

C14H11BrN2O3 — CID 70876226

IUPAC5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid
SMILESNC(=O)c1ccc(Br)c2c1NC1C=C(C(=O)O)C=CC21
InChIInChI=1S/C14H11BrN2O3/c15-9-4-3-8(13(16)18)12-11(9)7-2-1-6(14(19)20)5-10(7)17-12/h1-5,7,10,17H,(H2,16,18)(H,19,20)
InChIKeySDOCCRAHSQUQHB-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.01
Rot. Bonds2

About 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid

5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid (PubChem CID 70876226) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid
PubChem CID70876226
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid
SMILESNC(=O)c1ccc(Br)c2c1NC1C=C(C(=O)O)C=CC21
InChIInChI=1S/C14H11BrN2O3/c15-9-4-3-8(13(16)18)12-11(9)7-2-1-6(14(19)20)5-10(7)17-12/h1-5,7,10,17H,(H2,16,18)(H,19,20)
InChIKeySDOCCRAHSQUQHB-UHFFFAOYSA-N
XLogP2.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid?
The IUPAC name of 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid (CID 70876226) is 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid?
The canonical SMILES for 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid is NC(=O)c1ccc(Br)c2c1NC1C=C(C(=O)O)C=CC21.
What is the InChIKey of 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid?
The InChIKey is SDOCCRAHSQUQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-9-4-3-8(13(16)18)12-11(9)7-2-1-6(14(19)20)5-10(7)17-12/h1-5,7,10,17H,(H2,16,18)(H,19,20).
What are the key properties of 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid?
5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid is sourced from PubChem (CID 70876226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).