methyl 2-chloro-1H-pyrrole-3-carboxylate

C6H6ClNO2 — CID 643372

IUPACmethyl 2-chloro-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc[nH]c1Cl
InChIInChI=1S/C6H6ClNO2/c1-10-6(9)4-2-3-8-5(4)7/h2-3,8H,1H3
InChIKeyJJYROUBBPPVBNV-UHFFFAOYSA-N
MW159.57 g/mol
LogP1.45
Rot. Bonds1

About methyl 2-chloro-1H-pyrrole-3-carboxylate

methyl 2-chloro-1H-pyrrole-3-carboxylate (PubChem CID 643372) has the molecular formula C6H6ClNO2 and a molecular weight of 159.57 g/mol. Its IUPAC name is methyl 2-chloro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1H-pyrrole-3-carboxylate
PubChem CID643372
Molecular FormulaC6H6ClNO2
Molecular Weight159.57 g/mol
Exact Mass159.01
IUPAC Namemethyl 2-chloro-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc[nH]c1Cl
InChIInChI=1S/C6H6ClNO2/c1-10-6(9)4-2-3-8-5(4)7/h2-3,8H,1H3
InChIKeyJJYROUBBPPVBNV-UHFFFAOYSA-N
XLogP1.45
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.57
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-chloro-1H-pyrrole-3-carboxylate (CID 643372) is methyl 2-chloro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-chloro-1H-pyrrole-3-carboxylate is COC(=O)c1cc[nH]c1Cl.
What is the InChIKey of methyl 2-chloro-1H-pyrrole-3-carboxylate?
The InChIKey is JJYROUBBPPVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2/c1-10-6(9)4-2-3-8-5(4)7/h2-3,8H,1H3.
What are the key properties of methyl 2-chloro-1H-pyrrole-3-carboxylate?
methyl 2-chloro-1H-pyrrole-3-carboxylate has a molecular weight of 159.57 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 643372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).