(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid

C13H10ClNO2 — CID 57495405

IUPAC(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c14-10-3-5-12(6-4-10)15-9-1-2-11(15)7-8-13(16)17/h1-9H,(H,16,17)/b8-7+
InChIKeyMGKPMRLNCXVDCM-BQYQJAHWSA-N
MW247.68 g/mol
LogP3.23
Rot. Bonds3

About (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid (PubChem CID 57495405) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
PubChem CID57495405
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c14-10-3-5-12(6-4-10)15-9-1-2-11(15)7-8-13(16)17/h1-9H,(H,16,17)/b8-7+
InChIKeyMGKPMRLNCXVDCM-BQYQJAHWSA-N
XLogP3.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.23
H-Bond Donors ≤ 51
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 (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid (CID 57495405) is (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is MGKPMRLNCXVDCM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H10ClNO2/c14-10-3-5-12(6-4-10)15-9-1-2-11(15)7-8-13(16)17/h1-9H,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 247.68 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 57495405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).