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

C14H11BrN2O3 — CID 10782985

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid
SMILESO=C(/C=C/c1c(Br)c[nH]c1C(=O)O)Nc1ccccc1
InChIInChI=1S/C14H11BrN2O3/c15-11-8-16-13(14(19)20)10(11)6-7-12(18)17-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)(H,19,20)/b7-6+
InChIKeyQWKKIYVVVPCFRQ-VOTSOKGWSA-N
MW335.16 g/mol
LogP3.13
Rot. Bonds4

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

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid (PubChem CID 10782985) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid
PubChem CID10782985
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid
SMILESO=C(/C=C/c1c(Br)c[nH]c1C(=O)O)Nc1ccccc1
InChIInChI=1S/C14H11BrN2O3/c15-11-8-16-13(14(19)20)10(11)6-7-12(18)17-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)(H,19,20)/b7-6+
InChIKeyQWKKIYVVVPCFRQ-VOTSOKGWSA-N
XLogP3.13
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid (CID 10782985) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid is O=C(/C=C/c1c(Br)c[nH]c1C(=O)O)Nc1ccccc1.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid?
The InChIKey is QWKKIYVVVPCFRQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-11-8-16-13(14(19)20)10(11)6-7-12(18)17-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 3.13, 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-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10782985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).