7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid

C14H10BrNO3 — CID 14469025

IUPAC7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid
SMILESCc1c(C(=O)O)c2c(n1C)C(=O)c1ccc(Br)cc1-2
InChIInChI=1S/C14H10BrNO3/c1-6-10(14(18)19)11-9-5-7(15)3-4-8(9)13(17)12(11)16(6)2/h3-5H,1-2H3,(H,18,19)
InChIKeyRPRXHYFOJATRNN-UHFFFAOYSA-N
MW320.14 g/mol
LogP3.01
Rot. Bonds1

About 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid

7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid (PubChem CID 14469025) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid
PubChem CID14469025
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Name7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid
SMILESCc1c(C(=O)O)c2c(n1C)C(=O)c1ccc(Br)cc1-2
InChIInChI=1S/C14H10BrNO3/c1-6-10(14(18)19)11-9-5-7(15)3-4-8(9)13(17)12(11)16(6)2/h3-5H,1-2H3,(H,18,19)
InChIKeyRPRXHYFOJATRNN-UHFFFAOYSA-N
XLogP3.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_I(2)', 'substructure': 'N/A'}

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Related Compounds

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CID 10711417
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CID 22025396
2-amino-4-(4-bromo-2-propan-2-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406184
3-bromo-6-hydroxyphenanthrene-9,10-dione
CID 67151152
4-methoxy-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
CID 67319956
2,7-dibromophenanthrene-9,10-dione
CID 159425513
7-bromo-9-oxofluorene-4-carboxylic acid
CID 68686419
2-bromo-10-methylideneanthracen-9-one
CID 89197821
3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
CID 72702296
5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
CID 55131093
6-bromo-2-chloro-3-methylnaphthalene-1,4-dione
CID 70291332
3-acetyl-1,2,5,6-tetramethylindole-4,7-dione
CID 101445822

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid?
The IUPAC name of 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid (CID 14469025) is 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid.
What is the SMILES notation for 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid?
The canonical SMILES for 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid is Cc1c(C(=O)O)c2c(n1C)C(=O)c1ccc(Br)cc1-2.
What is the InChIKey of 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid?
The InChIKey is RPRXHYFOJATRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c1-6-10(14(18)19)11-9-5-7(15)3-4-8(9)13(17)12(11)16(6)2/h3-5H,1-2H3,(H,18,19).
What are the key properties of 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid?
7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid has a molecular weight of 320.14 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3-dimethyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 14469025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).