4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid

C16H13NO4 — CID 145494047

IUPAC4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid
SMILESCCC#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C16H13NO4/c1-2-3-4-12-9-17(10-14(12)16(20)21)13-7-5-11(6-8-13)15(18)19/h5-10H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyHUBZXEVOWVPFKR-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.64
Rot. Bonds3

About 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid

4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid (PubChem CID 145494047) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid
PubChem CID145494047
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid
SMILESCCC#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C16H13NO4/c1-2-3-4-12-9-17(10-14(12)16(20)21)13-7-5-11(6-8-13)15(18)19/h5-10H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyHUBZXEVOWVPFKR-UHFFFAOYSA-N
XLogP2.64
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid (CID 145494047) is 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid is CCC#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)O.
What is the InChIKey of 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid?
The InChIKey is HUBZXEVOWVPFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-2-3-4-12-9-17(10-14(12)16(20)21)13-7-5-11(6-8-13)15(18)19/h5-10H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid?
4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 145494047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).