[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C16H15N3O3 — CID 4875263

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cccn1C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H15N3O3/c1-11(22-16(21)14-8-5-9-19(14)2)15(20)18-13-7-4-3-6-12(13)10-17/h3-9,11H,1-2H3,(H,18,20)
InChIKeyOMKLQCLDDFRPHC-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.08
Rot. Bonds4

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 4875263) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID4875263
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cccn1C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H15N3O3/c1-11(22-16(21)14-8-5-9-19(14)2)15(20)18-13-7-4-3-6-12(13)10-17/h3-9,11H,1-2H3,(H,18,20)
InChIKeyOMKLQCLDDFRPHC-UHFFFAOYSA-N
XLogP2.08
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-Acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088687
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2412097
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
(2-Benzamido-2-oxoethyl) pyridine-2-carboxylate
CID 7477399
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[1-[(4-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999784
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4783829
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
Ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71459225
2-[(2-Methylphenyl)amino]-2-oxoethyl pyridine-3-carboxylate
CID 1088744
Pyridine-2-carboxylic acid m-tolylcarbamoyl-methyl ester
CID 1088745

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 4875263) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is CC(OC(=O)c1cccn1C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is OMKLQCLDDFRPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11(22-16(21)14-8-5-9-19(14)2)15(20)18-13-7-4-3-6-12(13)10-17/h3-9,11H,1-2H3,(H,18,20).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4875263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).