methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate

C10H11NO3 — CID 15065252

IUPACmethyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
SMILESCOC(=O)/C(=C/c1ccc[nH]1)C(C)=O
InChIInChI=1S/C10H11NO3/c1-7(12)9(10(13)14-2)6-8-4-3-5-11-8/h3-6,11H,1-2H3/b9-6+
InChIKeySKKREPLKNFWPLP-RMKNXTFCSA-N
MW193.20 g/mol
LogP1.16
Rot. Bonds3

About methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate

methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate (PubChem CID 15065252) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate.

Molecular Properties

Compound Namemethyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
PubChem CID15065252
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
SMILESCOC(=O)/C(=C/c1ccc[nH]1)C(C)=O
InChIInChI=1S/C10H11NO3/c1-7(12)9(10(13)14-2)6-8-4-3-5-11-8/h3-6,11H,1-2H3/b9-6+
InChIKeySKKREPLKNFWPLP-RMKNXTFCSA-N
XLogP1.16
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate
CID 121012452
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 67842842
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
CID 18401861
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate
CID 101426555
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
2-(1H-pyrrol-2-ylmethylidene)butanoic acid
CID 70372253
methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 54117004
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
CID 54409186

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate?
The IUPAC name of methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate (CID 15065252) is methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate.
What is the SMILES notation for methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate?
The canonical SMILES for methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate is COC(=O)/C(=C/c1ccc[nH]1)C(C)=O.
What is the InChIKey of methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate?
The InChIKey is SKKREPLKNFWPLP-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7(12)9(10(13)14-2)6-8-4-3-5-11-8/h3-6,11H,1-2H3/b9-6+.
What are the key properties of methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate?
methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate has a molecular weight of 193.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate is sourced from PubChem (CID 15065252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).