4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate

C9H7N2O3- — CID 7072201

IUPAC4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[O-])c1C#N
InChIInChI=1S/C9H8N2O3/c1-4-7(5(2)12)6(3-10)8(11-4)9(13)14/h11H,1-2H3,(H,13,14)/p-1
InChIKeyVVTOECKHNOOUAT-UHFFFAOYSA-M
MW191.17 g/mol
LogP-0.24
Rot. Bonds2

About 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate

4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 7072201) has the molecular formula C9H7N2O3- and a molecular weight of 191.17 g/mol. Its IUPAC name is 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID7072201
Molecular FormulaC9H7N2O3-
Molecular Weight191.17 g/mol
Exact Mass191.05
IUPAC Name4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[O-])c1C#N
InChIInChI=1S/C9H8N2O3/c1-4-7(5(2)12)6(3-10)8(11-4)9(13)14/h11H,1-2H3,(H,13,14)/p-1
InChIKeyVVTOECKHNOOUAT-UHFFFAOYSA-M
XLogP-0.24
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
CID 105432572
4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
CID 59402574
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55399950
5-bromo-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 70833654
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
CID 8647633
[2-(2-cyanoanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597698
3,5-diacetyl-4,6-dimethyl-1H-pyridin-2-one
CID 15555017
2-acetyl-1H-indole-3-carbonitrile
CID 10352353
4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 56823337

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate (CID 7072201) is 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[O-])c1C#N.
What is the InChIKey of 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is VVTOECKHNOOUAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O3/c1-4-7(5(2)12)6(3-10)8(11-4)9(13)14/h11H,1-2H3,(H,13,14)/p-1.
What are the key properties of 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate?
4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 191.17 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7072201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).