dihydroxy butanediimidate

C4H8N2O4 — CID 140505055

IUPACdihydroxy butanediimidate
SMILES[H]/N=C(/CC/C(=N/[H])OO)OO
InChIInChI=1S/C4H8N2O4/c5-3(9-7)1-2-4(6)10-8/h5-8H,1-2H2/b5-3-,6-4-
InChIKeyWAKFUKLYWYMIEO-GLIMQPGKSA-N
MW148.12 g/mol
LogP0.70
Rot. Bonds3

About dihydroxy butanediimidate

dihydroxy butanediimidate (PubChem CID 140505055) has the molecular formula C4H8N2O4 and a molecular weight of 148.12 g/mol. Its IUPAC name is dihydroxy butanediimidate.

Molecular Properties

Compound Namedihydroxy butanediimidate
PubChem CID140505055
Molecular FormulaC4H8N2O4
Molecular Weight148.12 g/mol
Exact Mass148.05
IUPAC Namedihydroxy butanediimidate
SMILES[H]/N=C(/CC/C(=N/[H])OO)OO
InChIInChI=1S/C4H8N2O4/c5-3(9-7)1-2-4(6)10-8/h5-8H,1-2H2/b5-3-,6-4-
InChIKeyWAKFUKLYWYMIEO-GLIMQPGKSA-N
XLogP0.70
TPSA106.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride
CID 141395428
methyl 3-(3-imino-3-methoxypropoxy)propanimidate
CID 23435000
3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate
CID 87390425
methyl 3-bromopropanimidate;hydrochloride
CID 141462308
difluoromethylsulfanyl butanimidate
CID 54074239
methylamino 2-chloroethanimidate
CID 142422213
dimethylamino propanimidate
CID 102398349
4-dodecoxy-4-iminobutanoic acid
CID 174501852
heptyl octanimidate
CID 18721401
ethyl 5-chloropentanimidate
CID 13163353
ethyl 4-bromobutanimidate;hydrochloride
CID 75357912
methyl 4-methylhexanimidate
CID 57248628

Frequently Asked Questions

What is the IUPAC name of dihydroxy butanediimidate?
The IUPAC name of dihydroxy butanediimidate (CID 140505055) is dihydroxy butanediimidate.
What is the SMILES notation for dihydroxy butanediimidate?
The canonical SMILES for dihydroxy butanediimidate is [H]/N=C(/CC/C(=N/[H])OO)OO.
What is the InChIKey of dihydroxy butanediimidate?
The InChIKey is WAKFUKLYWYMIEO-GLIMQPGKSA-N. The full InChI is InChI=1S/C4H8N2O4/c5-3(9-7)1-2-4(6)10-8/h5-8H,1-2H2/b5-3-,6-4-.
What are the key properties of dihydroxy butanediimidate?
dihydroxy butanediimidate has a molecular weight of 148.12 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy butanediimidate is sourced from PubChem (CID 140505055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).