ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate

C7H7Cl2NO2 — CID 130007030

IUPACethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cl)c1Cl
InChIInChI=1S/C7H7Cl2NO2/c1-2-12-7(11)6-5(9)4(8)3-10-6/h3,10H,2H2,1H3
InChIKeyKWBNPKAQBHMULQ-UHFFFAOYSA-N
MW208.04 g/mol
LogP2.50
Rot. Bonds2

About ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate

ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate (PubChem CID 130007030) has the molecular formula C7H7Cl2NO2 and a molecular weight of 208.04 g/mol. Its IUPAC name is ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
PubChem CID130007030
Molecular FormulaC7H7Cl2NO2
Molecular Weight208.04 g/mol
Exact Mass206.99
IUPAC Nameethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cl)c1Cl
InChIInChI=1S/C7H7Cl2NO2/c1-2-12-7(11)6-5(9)4(8)3-10-6/h3,10H,2H2,1H3
InChIKeyKWBNPKAQBHMULQ-UHFFFAOYSA-N
XLogP2.50
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
ethyl 4-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 10965427
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
ethyl 3,4,5-trichlorobenzoate
CID 14692896
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
CID 15639090
ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
CID 44718470
ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate
CID 155906970
ethyl 4,5,6,7,8,9,10,11,12,13-decahydro-2H-cyclododeca[c]pyrrole-3-carboxylate
CID 155195606
ethyl 4-azatricyclo[5.1.1.02,6]nona-2,5-diene-3-carboxylate
CID 155206448
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate (CID 130007030) is ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(Cl)c1Cl.
What is the InChIKey of ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate?
The InChIKey is KWBNPKAQBHMULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO2/c1-2-12-7(11)6-5(9)4(8)3-10-6/h3,10H,2H2,1H3.
What are the key properties of ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate?
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate has a molecular weight of 208.04 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 130007030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).