2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid

C9H12N2O3 — CID 171338198

IUPAC2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid
SMILESCN(C)C1=CC(=O)C(=CC(=O)O)N1C
InChIInChI=1S/C9H12N2O3/c1-10(2)8-5-7(12)6(11(8)3)4-9(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyDPQFNCLAEOZIQX-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.13
Rot. Bonds2

About 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid

2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid (PubChem CID 171338198) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid
PubChem CID171338198
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid
SMILESCN(C)C1=CC(=O)C(=CC(=O)O)N1C
InChIInChI=1S/C9H12N2O3/c1-10(2)8-5-7(12)6(11(8)3)4-9(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyDPQFNCLAEOZIQX-UHFFFAOYSA-N
XLogP-0.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid?
The IUPAC name of 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid (CID 171338198) is 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid.
What is the SMILES notation for 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid?
The canonical SMILES for 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid is CN(C)C1=CC(=O)C(=CC(=O)O)N1C.
What is the InChIKey of 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid?
The InChIKey is DPQFNCLAEOZIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-10(2)8-5-7(12)6(11(8)3)4-9(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid?
2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid has a molecular weight of 196.21 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid is sourced from PubChem (CID 171338198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).