7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one

C13H10N4O4 — CID 1226929

IUPAC7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one
SMILES[H]/N=C1\N(C)C(=C2OC(=O)c3cccnc32)C(=O)N1C(C)=O
InChIInChI=1S/C13H10N4O4/c1-6(18)17-11(19)9(16(2)13(17)14)10-8-7(12(20)21-10)4-3-5-15-8/h3-5,14H,1-2H3/b10-9?,14-13+
InChIKeyPMLQSPFLDHHHSY-VHXBIDQPSA-N
MW286.25 g/mol
LogP0.18
Rot. Bonds

About 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one

7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one (PubChem CID 1226929) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one
PubChem CID1226929
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one
SMILES[H]/N=C1\N(C)C(=C2OC(=O)c3cccnc32)C(=O)N1C(C)=O
InChIInChI=1S/C13H10N4O4/c1-6(18)17-11(19)9(16(2)13(17)14)10-8-7(12(20)21-10)4-3-5-15-8/h3-5,14H,1-2H3/b10-9?,14-13+
InChIKeyPMLQSPFLDHHHSY-VHXBIDQPSA-N
XLogP0.18
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one (CID 1226929) is 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one is [H]/N=C1\N(C)C(=C2OC(=O)c3cccnc32)C(=O)N1C(C)=O.
What is the InChIKey of 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one?
The InChIKey is PMLQSPFLDHHHSY-VHXBIDQPSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-6(18)17-11(19)9(16(2)13(17)14)10-8-7(12(20)21-10)4-3-5-15-8/h3-5,14H,1-2H3/b10-9?,14-13+.
What are the key properties of 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one?
7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one has a molecular weight of 286.25 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-acetyl-2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 1226929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).