acetic acid;1,1-diamino-3-ethylideneurea

C9H20N4O7 — CID 175316946

IUPACacetic acid;1,1-diamino-3-ethylideneurea
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC=NC(=O)N(N)N
InChIInChI=1S/C3H8N4O.3C2H4O2/c1-2-6-3(8)7(4)5;3*1-2(3)4/h2H,4-5H2,1H3;3*1H3,(H,3,4)
InChIKeyBAIUQEHXVKZHMU-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.48
Rot. Bonds

About acetic acid;1,1-diamino-3-ethylideneurea

acetic acid;1,1-diamino-3-ethylideneurea (PubChem CID 175316946) has the molecular formula C9H20N4O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is acetic acid;1,1-diamino-3-ethylideneurea.

Molecular Properties

Compound Nameacetic acid;1,1-diamino-3-ethylideneurea
PubChem CID175316946
Molecular FormulaC9H20N4O7
Molecular Weight296.28 g/mol
Exact Mass296.13
IUPAC Nameacetic acid;1,1-diamino-3-ethylideneurea
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC=NC(=O)N(N)N
InChIInChI=1S/C3H8N4O.3C2H4O2/c1-2-6-3(8)7(4)5;3*1-2(3)4/h2H,4-5H2,1H3;3*1H3,(H,3,4)
InChIKeyBAIUQEHXVKZHMU-UHFFFAOYSA-N
XLogP-0.48
TPSA196.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-amino-1-ethyl-3-ethylideneurea
CID 151956805
N-ethylideneacetamide
CID 21338179
acetic acid;azane
CID 173340275
(3E)-3-ethylidene-1,1-bis(1-hydroxyethyl)urea
CID 141038532
ethylideneurea;sulfurous acid
CID 174973219
acetic acid;azane;ethene;iron
CID 173116403
acetic acid;2-methylbut-2-ene
CID 155128325
acetic acid;azane;propan-2-one
CID 174728402
acetic acid;iron;propan-2-one
CID 174901322
acetic acid;iron;hexahydrate
CID 171714614
acetic acid;iron;hydrofluoride
CID 174806261
acetic acid;azane;zirconium
CID 173280365

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,1-diamino-3-ethylideneurea?
The IUPAC name of acetic acid;1,1-diamino-3-ethylideneurea (CID 175316946) is acetic acid;1,1-diamino-3-ethylideneurea.
What is the SMILES notation for acetic acid;1,1-diamino-3-ethylideneurea?
The canonical SMILES for acetic acid;1,1-diamino-3-ethylideneurea is CC(=O)O.CC(=O)O.CC(=O)O.CC=NC(=O)N(N)N.
What is the InChIKey of acetic acid;1,1-diamino-3-ethylideneurea?
The InChIKey is BAIUQEHXVKZHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N4O.3C2H4O2/c1-2-6-3(8)7(4)5;3*1-2(3)4/h2H,4-5H2,1H3;3*1H3,(H,3,4).
What are the key properties of acetic acid;1,1-diamino-3-ethylideneurea?
acetic acid;1,1-diamino-3-ethylideneurea has a molecular weight of 296.28 g/mol, XLogP of -0.48, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1-diamino-3-ethylideneurea is sourced from PubChem (CID 175316946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).