4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C9H10NO3- — CID 4239577

IUPAC4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[O-])c1C
InChIInChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)/p-1
InChIKeySQFWNYAZHOVSPA-UHFFFAOYSA-M
MW180.18 g/mol
LogP0.20
Rot. Bonds2

About 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4239577) has the molecular formula C9H10NO3- and a molecular weight of 180.18 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4239577
Molecular FormulaC9H10NO3-
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[O-])c1C
InChIInChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)/p-1
InChIKeySQFWNYAZHOVSPA-UHFFFAOYSA-M
XLogP0.20
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carboxylate
CID 7072201
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
3,5-diacetyl-4,6-dimethyl-1H-pyridin-2-one
CID 15555017
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
CID 119209304
4-acetyl-3,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 32895816
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120507986
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136328
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
CID 8647633
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827181

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4239577) is 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[O-])c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SQFWNYAZHOVSPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)/p-1.
What are the key properties of 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 180.18 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4239577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).