3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid

C15H13BrN2O3 — CID 10760200

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1Br
InChIInChI=1S/C15H13BrN2O3/c1-9-13(16)11(14(17-9)15(20)21)7-8-12(19)18-10-5-3-2-4-6-10/h2-8,17H,1H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyWFQXQYIGSNZXJJ-BQYQJAHWSA-N
MW349.18 g/mol
LogP3.44
Rot. Bonds4

About 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10760200) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID10760200
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1Br
InChIInChI=1S/C15H13BrN2O3/c1-9-13(16)11(14(17-9)15(20)21)7-8-12(19)18-10-5-3-2-4-6-10/h2-8,17H,1H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyWFQXQYIGSNZXJJ-BQYQJAHWSA-N
XLogP3.44
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1H-indole-2-carboxylic acid
CID 4011696
5-Bromo-1H-indole-2-carboxylic acid
CID 252137
7-bromo-1H-indole-2-carboxylic acid
CID 575012
5-phenyl-1H-pyrrole-2-carboxylic acid
CID 226199
5-p-Tolyl-1H-pyrrole-2-carboxylic acid
CID 646320
3-bromo-1H-indole-2-carboxylic acid
CID 2325688
3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 2776468
4-bromo-1H-indole-2-carboxylic acid
CID 4042604
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dibromo-1H-pyrrole-2-carboxylic acid
CID 10364439
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid
CID 10673218
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 10780409
3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 10780410

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid (CID 10760200) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1Br.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is WFQXQYIGSNZXJJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9-13(16)11(14(17-9)15(20)21)7-8-12(19)18-10-5-3-2-4-6-10/h2-8,17H,1H3,(H,18,19)(H,20,21)/b8-7+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 349.18 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10760200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).