methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C15H13Cl2NO3 — CID 14962107

IUPACmethyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H13Cl2NO3/c1-7-12(13(8(2)18-7)15(20)21-3)14(19)10-6-9(16)4-5-11(10)17/h4-6,18H,1-3H3
InChIKeyKRJQUACBIHHMRW-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.96
Rot. Bonds3

About methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 14962107) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID14962107
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Namemethyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H13Cl2NO3/c1-7-12(13(8(2)18-7)15(20)21-3)14(19)10-6-9(16)4-5-11(10)17/h4-6,18H,1-3H3
InChIKeyKRJQUACBIHHMRW-UHFFFAOYSA-N
XLogP3.96
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 14962107) is methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KRJQUACBIHHMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-7-12(13(8(2)18-7)15(20)21-3)14(19)10-6-9(16)4-5-11(10)17/h4-6,18H,1-3H3.
What are the key properties of methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 326.18 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dichlorobenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14962107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).