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

C22H32N12O8 — CID 91272699

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[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.NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NN
InChIInChI=1S/C12H16N6O4.C10H16N6O4/c1-13-15-9(19)7-17(8-10(20)16-14-2)5-6-18-11(21)3-4-12(18)22;11-13-7(17)5-15(6-8(18)14-12)3-4-16-9(19)1-2-10(16)20/h3-4H,1-2,5-8H2,(H,15,19)(H,16,20);1-2H,3-6,11-12H2,(H,13,17)(H,14,18)
InChIKeyYIFRTTKSOADPKQ-UHFFFAOYSA-N
MW592.57 g/mol
LogP-6.13
Rot. Bonds16

About 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide (PubChem CID 91272699) has the molecular formula C22H32N12O8 and a molecular weight of 592.57 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide
PubChem CID91272699
Molecular FormulaC22H32N12O8
Molecular Weight592.57 g/mol
Exact Mass592.25
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[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.NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NN
InChIInChI=1S/C12H16N6O4.C10H16N6O4/c1-13-15-9(19)7-17(8-10(20)16-14-2)5-6-18-11(21)3-4-12(18)22;11-13-7(17)5-15(6-8(18)14-12)3-4-16-9(19)1-2-10(16)20/h3-4H,1-2,5-8H2,(H,15,19)(H,16,20);1-2H,3-6,11-12H2,(H,13,17)(H,14,18)
InChIKeyYIFRTTKSOADPKQ-UHFFFAOYSA-N
XLogP-6.13
TPSA274.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 5-6.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide (CID 91272699) is 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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.NNC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)NN.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
The InChIKey is YIFRTTKSOADPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4.C10H16N6O4/c1-13-15-9(19)7-17(8-10(20)16-14-2)5-6-18-11(21)3-4-12(18)22;11-13-7(17)5-15(6-8(18)14-12)3-4-16-9(19)1-2-10(16)20/h3-4H,1-2,5-8H2,(H,15,19)(H,16,20);1-2H,3-6,11-12H2,(H,13,17)(H,14,18).
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide has a molecular weight of 592.57 g/mol, XLogP of -6.13, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide is sourced from PubChem (CID 91272699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).