(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate

C12H9Cl2NO2 — CID 7997154

IUPAC(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1
InChIInChI=1S/C12H9Cl2NO2/c13-9-4-3-8(6-10(9)14)7-17-12(16)11-2-1-5-15-11/h1-6,15H,7H2
InChIKeyJFPBVSLZJMJFDL-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.68
Rot. Bonds3

About (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate

(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate (PubChem CID 7997154) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
PubChem CID7997154
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Name(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1
InChIInChI=1S/C12H9Cl2NO2/c13-9-4-3-8(6-10(9)14)7-17-12(16)11-2-1-5-15-11/h1-6,15H,7H2
InChIKeyJFPBVSLZJMJFDL-UHFFFAOYSA-N
XLogP3.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 8543754
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979
(3,4-dichlorophenyl)methyl 2-iodobenzoate
CID 9291865
(3,4-dichlorophenyl)methyl 2-bromobenzoate
CID 4771233
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671
(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 8549709
1,2-dichloro-4-(hydroperoxymethyl)benzene
CID 166873402
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
(3,4-dichlorophenyl)methyl 3-oxobutanoate
CID 3303006
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
(3,4-dichlorophenyl)methyl 4-methylthiadiazole-5-carboxylate
CID 7576962
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate (CID 7997154) is (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate is O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate?
The InChIKey is JFPBVSLZJMJFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c13-9-4-3-8(6-10(9)14)7-17-12(16)11-2-1-5-15-11/h1-6,15H,7H2.
What are the key properties of (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate?
(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate has a molecular weight of 270.12 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7997154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).