2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid

C9H11NO3 — CID 139962551

IUPAC2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid
SMILESCC1=CN(C)C(CC(=O)O)C1=C=O
InChIInChI=1S/C9H11NO3/c1-6-4-10(2)8(3-9(12)13)7(6)5-11/h4,8H,3H2,1-2H3,(H,12,13)
InChIKeyYGRRJOASUREZAM-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.44
Rot. Bonds2

About 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid

2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid (PubChem CID 139962551) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid
PubChem CID139962551
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid
SMILESCC1=CN(C)C(CC(=O)O)C1=C=O
InChIInChI=1S/C9H11NO3/c1-6-4-10(2)8(3-9(12)13)7(6)5-11/h4,8H,3H2,1-2H3,(H,12,13)
InChIKeyYGRRJOASUREZAM-UHFFFAOYSA-N
XLogP0.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid (CID 139962551) is 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid is CC1=CN(C)C(CC(=O)O)C1=C=O.
What is the InChIKey of 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid?
The InChIKey is YGRRJOASUREZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-4-10(2)8(3-9(12)13)7(6)5-11/h4,8H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid?
2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid has a molecular weight of 181.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-3-(oxomethylidene)-2H-pyrrol-2-yl]acetic acid is sourced from PubChem (CID 139962551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).