ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate

C16H18ClNO3 — CID 10902885

IUPACethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)C(C)(C)[N+]([O-])=C1C
InChIInChI=1S/C16H18ClNO3/c1-5-21-15(19)13-10(2)18(20)16(3,4)14(13)11-6-8-12(17)9-7-11/h6-9H,5H2,1-4H3
InChIKeyWJWULAHBNHTZPC-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.42
Rot. Bonds3

About ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate

ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate (PubChem CID 10902885) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate
PubChem CID10902885
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Cl)cc2)C(C)(C)[N+]([O-])=C1C
InChIInChI=1S/C16H18ClNO3/c1-5-21-15(19)13-10(2)18(20)16(3,4)14(13)11-6-8-12(17)9-7-11/h6-9H,5H2,1-4H3
InChIKeyWJWULAHBNHTZPC-UHFFFAOYSA-N
XLogP3.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate (CID 10902885) is ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate is CCOC(=O)C1=C(c2ccc(Cl)cc2)C(C)(C)[N+]([O-])=C1C.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
The InChIKey is WJWULAHBNHTZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-5-21-15(19)13-10(2)18(20)16(3,4)14(13)11-6-8-12(17)9-7-11/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate is sourced from PubChem (CID 10902885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).