methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate

C14H11Cl2NO3 — CID 1478380

IUPACmethyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
InChIInChI=1S/C14H11Cl2NO3/c1-17-7-8(6-11(17)14(19)20-2)13(18)9-4-3-5-10(15)12(9)16/h3-7H,1-2H3
InChIKeySENQZTXSDVTNHT-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate

methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 1478380) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate
PubChem CID1478380
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Namemethyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
InChIInChI=1S/C14H11Cl2NO3/c1-17-7-8(6-11(17)14(19)20-2)13(18)9-4-3-5-10(15)12(9)16/h3-7H,1-2H3
InChIKeySENQZTXSDVTNHT-UHFFFAOYSA-N
XLogP3.35
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate (CID 1478380) is methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C.
What is the InChIKey of methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is SENQZTXSDVTNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-17-7-8(6-11(17)14(19)20-2)13(18)9-4-3-5-10(15)12(9)16/h3-7H,1-2H3.
What are the key properties of methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate?
methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 312.15 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 1478380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).