methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate

C14H14ClNO2 — CID 91672505

IUPACmethyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(Cl)c(-c2ccccc2)n(C)c1C
InChIInChI=1S/C14H14ClNO2/c1-9-11(14(17)18-3)12(15)13(16(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyGBLRVAOHSTUJSM-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.44
Rot. Bonds2

About methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate

methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate (PubChem CID 91672505) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
PubChem CID91672505
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Namemethyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(Cl)c(-c2ccccc2)n(C)c1C
InChIInChI=1S/C14H14ClNO2/c1-9-11(14(17)18-3)12(15)13(16(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyGBLRVAOHSTUJSM-UHFFFAOYSA-N
XLogP3.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate (CID 91672505) is methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate is COC(=O)c1c(Cl)c(-c2ccccc2)n(C)c1C.
What is the InChIKey of methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is GBLRVAOHSTUJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-9-11(14(17)18-3)12(15)13(16(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate?
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 263.72 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 91672505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).