ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate

C8H10ClNO2 — CID 66707189

IUPACethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C8H10ClNO2/c1-3-12-8(11)7-4-6(9)5(2)10-7/h4,10H,3H2,1-2H3
InChIKeyCXQFTXBTQJDYOH-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.15
Rot. Bonds2

About ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate

ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 66707189) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID66707189
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Nameethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C8H10ClNO2/c1-3-12-8(11)7-4-6(9)5(2)10-7/h4,10H,3H2,1-2H3
InChIKeyCXQFTXBTQJDYOH-UHFFFAOYSA-N
XLogP2.15
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 57348924
propyl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 78846725
3-(5-ethoxycarbonyl-2-methyl-1H-pyrrol-3-yl)propanoic acid
CID 44718680
ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
CID 14027810
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 123135299
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
CID 45378502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate (CID 66707189) is ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(Cl)c(C)[nH]1.
What is the InChIKey of ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is CXQFTXBTQJDYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-3-12-8(11)7-4-6(9)5(2)10-7/h4,10H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 187.63 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 66707189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).