prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate

C14H12ClNO2 — CID 91674718

IUPACprop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate
SMILESC=CCOC(=O)c1ccc(-n2cccc2)cc1Cl
InChIInChI=1S/C14H12ClNO2/c1-2-9-18-14(17)12-6-5-11(10-13(12)15)16-7-3-4-8-16/h2-8,10H,1,9H2
InChIKeyHMBJYMJDXKGSSL-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.47
Rot. Bonds4

About prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate

prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate (PubChem CID 91674718) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate
PubChem CID91674718
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Nameprop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate
SMILESC=CCOC(=O)c1ccc(-n2cccc2)cc1Cl
InChIInChI=1S/C14H12ClNO2/c1-2-9-18-14(17)12-6-5-11(10-13(12)15)16-7-3-4-8-16/h2-8,10H,1,9H2
InChIKeyHMBJYMJDXKGSSL-UHFFFAOYSA-N
XLogP3.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate?
The IUPAC name of prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate (CID 91674718) is prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate.
What is the SMILES notation for prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate?
The canonical SMILES for prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate is C=CCOC(=O)c1ccc(-n2cccc2)cc1Cl.
What is the InChIKey of prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate?
The InChIKey is HMBJYMJDXKGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-2-9-18-14(17)12-6-5-11(10-13(12)15)16-7-3-4-8-16/h2-8,10H,1,9H2.
What are the key properties of prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate?
prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate has a molecular weight of 261.71 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 91674718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).