4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide

C13H17N3O4 — CID 65301099

IUPAC4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide
SMILESCc1oc(C(=O)NN)cc1CN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C13H17N3O4/c1-7-8(4-9(20-7)11(18)15-14)6-16-10(17)5-13(2,3)12(16)19/h4H,5-6,14H2,1-3H3,(H,15,18)
InChIKeySSTCDDPYPCTSBV-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.48
Rot. Bonds3

About 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide

4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide (PubChem CID 65301099) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide
PubChem CID65301099
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide
SMILESCc1oc(C(=O)NN)cc1CN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C13H17N3O4/c1-7-8(4-9(20-7)11(18)15-14)6-16-10(17)5-13(2,3)12(16)19/h4H,5-6,14H2,1-3H3,(H,15,18)
InChIKeySSTCDDPYPCTSBV-UHFFFAOYSA-N
XLogP0.48
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide?
The IUPAC name of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide (CID 65301099) is 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide.
What is the SMILES notation for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide?
The canonical SMILES for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide is Cc1oc(C(=O)NN)cc1CN1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide?
The InChIKey is SSTCDDPYPCTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-8(4-9(20-7)11(18)15-14)6-16-10(17)5-13(2,3)12(16)19/h4H,5-6,14H2,1-3H3,(H,15,18).
What are the key properties of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide?
4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide has a molecular weight of 279.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide is sourced from PubChem (CID 65301099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).