2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide

C12H16N6O4 — CID 23557819

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide
SMILESC=NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NN=C
InChIInChI=1S/C12H16N6O4/c1-13-15-9(19)7-17(8-10(20)16-14-2)5-6-18-11(21)3-4-12(18)22/h3-4H,1-2,5-8H2,(H,15,19)(H,16,20)
InChIKeyXFUIPUSICSRJOO-UHFFFAOYSA-N
MW308.30 g/mol
LogP-2.32
Rot. Bonds9

About 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide

2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide (PubChem CID 23557819) has the molecular formula C12H16N6O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide
PubChem CID23557819
Molecular FormulaC12H16N6O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide
SMILESC=NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NN=C
InChIInChI=1S/C12H16N6O4/c1-13-15-9(19)7-17(8-10(20)16-14-2)5-6-18-11(21)3-4-12(18)22/h3-4H,1-2,5-8H2,(H,15,19)(H,16,20)
InChIKeyXFUIPUSICSRJOO-UHFFFAOYSA-N
XLogP-2.32
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide (CID 23557819) is 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide is C=NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NN=C.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
The InChIKey is XFUIPUSICSRJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4/c1-13-15-9(19)7-17(8-10(20)16-14-2)5-6-18-11(21)3-4-12(18)22/h3-4H,1-2,5-8H2,(H,15,19)(H,16,20).
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide has a molecular weight of 308.30 g/mol, XLogP of -2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide is sourced from PubChem (CID 23557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).