(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate

C14H11Cl2NO3 — CID 9385397

IUPAC(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-8(18)9-5-13(17-6-9)14(19)20-7-10-11(15)3-2-4-12(10)16/h2-6,17H,7H2,1H3
InChIKeyAZVBNDIMDDIVAS-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.88
Rot. Bonds4

About (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate

(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385397) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385397
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-8(18)9-5-13(17-6-9)14(19)20-7-10-11(15)3-2-4-12(10)16/h2-6,17H,7H2,1H3
InChIKeyAZVBNDIMDDIVAS-UHFFFAOYSA-N
XLogP3.88
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385771
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 18225321
(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386135
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
(5-methoxycarbonylfuran-2-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385786
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 24649039
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385525
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385733
2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 154755040
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385397) is (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is AZVBNDIMDDIVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-8(18)9-5-13(17-6-9)14(19)20-7-10-11(15)3-2-4-12(10)16/h2-6,17H,7H2,1H3.
What are the key properties of (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate?
(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 312.15 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).