3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid

C12H12N2O3 — CID 123602637

IUPAC3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
SMILESCC1(C)C(=O)Nc2ncc(C=CC(=O)O)cc21
InChIInChI=1S/C12H12N2O3/c1-12(2)8-5-7(3-4-9(15)16)6-13-10(8)14-11(12)17/h3-6H,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyJCQVYSUXPAIVTP-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.41
Rot. Bonds2

About 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid

3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid (PubChem CID 123602637) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
PubChem CID123602637
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
SMILESCC1(C)C(=O)Nc2ncc(C=CC(=O)O)cc21
InChIInChI=1S/C12H12N2O3/c1-12(2)8-5-7(3-4-9(15)16)6-13-10(8)14-11(12)17/h3-6H,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyJCQVYSUXPAIVTP-UHFFFAOYSA-N
XLogP1.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid with MolForge

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Related Compounds

3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 68913813
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
CID 118087115
3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride
CID 66967731
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
CID 59332871
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169460285
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
CID 59456909
3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid
CID 123568925
3-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-6-yl)prop-2-enoic acid
CID 66966960
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
CID 66966559
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid (CID 123602637) is 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid is CC1(C)C(=O)Nc2ncc(C=CC(=O)O)cc21.
What is the InChIKey of 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid?
The InChIKey is JCQVYSUXPAIVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-12(2)8-5-7(3-4-9(15)16)6-13-10(8)14-11(12)17/h3-6H,1-2H3,(H,15,16)(H,13,14,17).
What are the key properties of 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid?
3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 123602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).