ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride

C13H16ClNO2 — CID 142032687

IUPACethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride
SMILESC=C/C=c1/c(C(=O)C(=O)Cl)c[nH]/c1=C/C.CC
InChIInChI=1S/C11H10ClNO2.C2H6/c1-3-5-7-8(10(14)11(12)15)6-13-9(7)4-2;1-2/h3-6,13H,1H2,2H3;1-2H3/b7-5-,9-4+;
InChIKeyRIICXTKWMSVNGB-DRVLAFEUSA-N
MW253.73 g/mol
LogP1.76
Rot. Bonds3

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

ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride (PubChem CID 142032687) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Nameethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride
PubChem CID142032687
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride
SMILESC=C/C=c1/c(C(=O)C(=O)Cl)c[nH]/c1=C/C.CC
InChIInChI=1S/C11H10ClNO2.C2H6/c1-3-5-7-8(10(14)11(12)15)6-13-9(7)4-2;1-2/h3-6,13H,1H2,2H3;1-2H3/b7-5-,9-4+;
InChIKeyRIICXTKWMSVNGB-DRVLAFEUSA-N
XLogP1.76
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.76
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 ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-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 ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The IUPAC name of ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride (CID 142032687) is ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride.
What is the SMILES notation for ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The canonical SMILES for ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride is C=C/C=c1/c(C(=O)C(=O)Cl)c[nH]/c1=C/C.CC.
What is the InChIKey of ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The InChIKey is RIICXTKWMSVNGB-DRVLAFEUSA-N. The full InChI is InChI=1S/C11H10ClNO2.C2H6/c1-3-5-7-8(10(14)11(12)15)6-13-9(7)4-2;1-2/h3-6,13H,1H2,2H3;1-2H3/b7-5-,9-4+;.
What are the key properties of ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride has a molecular weight of 253.73 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 142032687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).