2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride

C10H10ClNO2 — CID 142032730

IUPAC2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride
SMILESC/C=c1/c(C(=O)C(=O)Cl)c[nH]/c1=C/C
InChIInChI=1S/C10H10ClNO2/c1-3-6-7(9(13)10(11)14)5-12-8(6)4-2/h3-5,12H,1-2H3/b6-3-,8-4+
InChIKeyTZWAEHPIMLVTHI-TTZRGRENSA-N
MW211.65 g/mol
LogP0.56
Rot. Bonds2

About 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride

2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride (PubChem CID 142032730) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride
PubChem CID142032730
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride
SMILESC/C=c1/c(C(=O)C(=O)Cl)c[nH]/c1=C/C
InChIInChI=1S/C10H10ClNO2/c1-3-6-7(9(13)10(11)14)5-12-8(6)4-2/h3-5,12H,1-2H3/b6-3-,8-4+
InChIKeyTZWAEHPIMLVTHI-TTZRGRENSA-N
XLogP0.56
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride (CID 142032730) is 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The canonical SMILES for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride is C/C=c1/c(C(=O)C(=O)Cl)c[nH]/c1=C/C.
What is the InChIKey of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The InChIKey is TZWAEHPIMLVTHI-TTZRGRENSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-3-6-7(9(13)10(11)14)5-12-8(6)4-2/h3-5,12H,1-2H3/b6-3-,8-4+.
What are the key properties of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride has a molecular weight of 211.65 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 142032730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).