ethyl 1-methylpyrrole-3-carboxylate;hydrochloride

C8H12ClNO2 — CID 141408299

IUPACethyl 1-methylpyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccn(C)c1.Cl
InChIInChI=1S/C8H11NO2.ClH/c1-3-11-8(10)7-4-5-9(2)6-7;/h4-6H,3H2,1-2H3;1H
InChIKeyLDMOEVMCDXPGNN-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.62
Rot. Bonds2

About ethyl 1-methylpyrrole-3-carboxylate;hydrochloride

ethyl 1-methylpyrrole-3-carboxylate;hydrochloride (PubChem CID 141408299) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is ethyl 1-methylpyrrole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-methylpyrrole-3-carboxylate;hydrochloride
PubChem CID141408299
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Nameethyl 1-methylpyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccn(C)c1.Cl
InChIInChI=1S/C8H11NO2.ClH/c1-3-11-8(10)7-4-5-9(2)6-7;/h4-6H,3H2,1-2H3;1H
InChIKeyLDMOEVMCDXPGNN-UHFFFAOYSA-N
XLogP1.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397874
ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
CID 90957910
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
CID 158970570
CID 158970570
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate
CID 67056855

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylpyrrole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-methylpyrrole-3-carboxylate;hydrochloride (CID 141408299) is ethyl 1-methylpyrrole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-methylpyrrole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-methylpyrrole-3-carboxylate;hydrochloride is CCOC(=O)c1ccn(C)c1.Cl.
What is the InChIKey of ethyl 1-methylpyrrole-3-carboxylate;hydrochloride?
The InChIKey is LDMOEVMCDXPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.ClH/c1-3-11-8(10)7-4-5-9(2)6-7;/h4-6H,3H2,1-2H3;1H.
What are the key properties of ethyl 1-methylpyrrole-3-carboxylate;hydrochloride?
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride has a molecular weight of 189.64 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylpyrrole-3-carboxylate;hydrochloride is sourced from PubChem (CID 141408299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).