ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate

C10H11NO3 — CID 139949945

IUPACethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)C(=C=O)N=C1C
InChIInChI=1S/C10H11NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h4H2,1-3H3
InChIKeyABKKRIPQPHMPJR-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.06
Rot. Bonds2

About ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate (PubChem CID 139949945) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate
PubChem CID139949945
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Nameethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)C(=C=O)N=C1C
InChIInChI=1S/C10H11NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h4H2,1-3H3
InChIKeyABKKRIPQPHMPJR-UHFFFAOYSA-N
XLogP1.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5Z)-2-methyl-5-(3-oxoprop-2-enylidene)pyrrole-3-carboxylate
CID 11286971
methyl (5Z)-2,4-dimethyl-5-(3-oxoprop-2-enylidene)pyrrole-3-carboxylate
CID 101728070
ethyl 5-methyl-2H-pyrrole-4-carboxylate
CID 164956356
ethyl 3,5-dimethyl-2H-pyrrole-4-carboxylate
CID 171564043
CID 176449120
CID 176449120
CID 176449248
CID 176449248
CID 176449712
CID 176449712

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate (CID 139949945) is ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate is CCOC(=O)C1=C(C)C(=C=O)N=C1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate?
The InChIKey is ABKKRIPQPHMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h4H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate has a molecular weight of 193.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(oxomethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 139949945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).