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

C11H10ClNO2 — CID 142032688

IUPAC2-[(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
InChIInChI=1S/C11H10ClNO2/c1-3-5-7-8(10(14)11(12)15)6-13-9(7)4-2/h3-6,13H,1H2,2H3/b7-5-,9-4+
InChIKeyNMNXQCBGBMUCJM-YQDRFQIPSA-N
MW223.66 g/mol
LogP0.73
Rot. Bonds3

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

2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride (PubChem CID 142032688) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride
PubChem CID142032688
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-[(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
InChIInChI=1S/C11H10ClNO2/c1-3-5-7-8(10(14)11(12)15)6-13-9(7)4-2/h3-6,13H,1H2,2H3/b7-5-,9-4+
InChIKeyNMNXQCBGBMUCJM-YQDRFQIPSA-N
XLogP0.73
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 50.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride (CID 142032688) is 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The canonical SMILES for 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.
What is the InChIKey of 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
The InChIKey is NMNXQCBGBMUCJM-YQDRFQIPSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-5-7-8(10(14)11(12)15)6-13-9(7)4-2/h3-6,13H,1H2,2H3/b7-5-,9-4+.
What are the key properties of 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride?
2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride has a molecular weight of 223.66 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 142032688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).