methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate

C9H9ClN2O2 — CID 172593346

IUPACmethyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(C#N)c(Cl)c1C(=O)OC
InChIInChI=1S/C9H9ClN2O2/c1-3-12-5-6(4-11)7(10)8(12)9(13)14-2/h5H,3H2,1-2H3
InChIKeyQVUPAORJCPXDQR-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.82
Rot. Bonds2

About methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate

methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate (PubChem CID 172593346) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate
PubChem CID172593346
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Namemethyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(C#N)c(Cl)c1C(=O)OC
InChIInChI=1S/C9H9ClN2O2/c1-3-12-5-6(4-11)7(10)8(12)9(13)14-2/h5H,3H2,1-2H3
InChIKeyQVUPAORJCPXDQR-UHFFFAOYSA-N
XLogP1.82
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
CID 23033066
methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate
CID 171820325
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate
CID 91673045
methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate (CID 172593346) is methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate is CCn1cc(C#N)c(Cl)c1C(=O)OC.
What is the InChIKey of methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate?
The InChIKey is QVUPAORJCPXDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-3-12-5-6(4-11)7(10)8(12)9(13)14-2/h5H,3H2,1-2H3.
What are the key properties of methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate?
methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate has a molecular weight of 212.64 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 172593346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).