1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C10H14N2O2 — CID 103195064

IUPAC1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=CC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C10H14N2O2/c1-2-9(13)12-5-3-4-7-8(12)6-11-10(7)14/h2,7-8H,1,3-6H2,(H,11,14)
InChIKeyDNHBLNVAJIOKNO-UHFFFAOYSA-N
MW194.23 g/mol
LogP-0.09
Rot. Bonds1

About 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195064) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195064
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=CC(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C10H14N2O2/c1-2-9(13)12-5-3-4-7-8(12)6-11-10(7)14/h2,7-8H,1,3-6H2,(H,11,14)
InChIKeyDNHBLNVAJIOKNO-UHFFFAOYSA-N
XLogP-0.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313
1-(pyrrolidine-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195340
N'-hydroxy-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103198161
cyclopentyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 112738873
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
1-(2-methylpiperidine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196156
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465
1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopentane-1-carbonitrile
CID 103195523
1-(5-methylpiperidine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196161
(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid
CID 103197380
N'-cyclopentyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103196492

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103195064) is 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is C=CC(=O)N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DNHBLNVAJIOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-9(13)12-5-3-4-7-8(12)6-11-10(7)14/h2,7-8H,1,3-6H2,(H,11,14).
What are the key properties of 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 194.23 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).