1,3-diaminourea;oxalic acid

C3H8N4O5 — CID 174832564

IUPAC1,3-diaminourea;oxalic acid
SMILESNNC(=O)NN.O=C(O)C(=O)O
InChIInChI=1S/C2H2O4.CH6N4O/c3-1(4)2(5)6;2-4-1(6)5-3/h(H,3,4)(H,5,6);2-3H2,(H2,4,5,6)
InChIKeyLIYMYTKHWVXOGH-UHFFFAOYSA-N
MW180.12 g/mol
LogP-2.81
Rot. Bonds

About 1,3-diaminourea;oxalic acid

1,3-diaminourea;oxalic acid (PubChem CID 174832564) has the molecular formula C3H8N4O5 and a molecular weight of 180.12 g/mol. Its IUPAC name is 1,3-diaminourea;oxalic acid.

Molecular Properties

Compound Name1,3-diaminourea;oxalic acid
PubChem CID174832564
Molecular FormulaC3H8N4O5
Molecular Weight180.12 g/mol
Exact Mass180.05
IUPAC Name1,3-diaminourea;oxalic acid
SMILESNNC(=O)NN.O=C(O)C(=O)O
InChIInChI=1S/C2H2O4.CH6N4O/c3-1(4)2(5)6;2-4-1(6)5-3/h(H,3,4)(H,5,6);2-3H2,(H2,4,5,6)
InChIKeyLIYMYTKHWVXOGH-UHFFFAOYSA-N
XLogP-2.81
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500180.12
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 172800195
CID 172800195
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CID 159962214
cycloheptane;1,3-diaminourea
CID 18624283
1,3-diaminourea;nitric acid;zinc
CID 175035338
benzene-1,4-diol;1,3-diaminourea
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1,3-diaminourea;2H-triazole
CID 161045839
strontium;hydride;oxalic acid;titanium
CID 173257716
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CID 172853000
hydroxylamine;oxalic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,3-diaminourea;oxalic acid?
The IUPAC name of 1,3-diaminourea;oxalic acid (CID 174832564) is 1,3-diaminourea;oxalic acid.
What is the SMILES notation for 1,3-diaminourea;oxalic acid?
The canonical SMILES for 1,3-diaminourea;oxalic acid is NNC(=O)NN.O=C(O)C(=O)O.
What is the InChIKey of 1,3-diaminourea;oxalic acid?
The InChIKey is LIYMYTKHWVXOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O4.CH6N4O/c3-1(4)2(5)6;2-4-1(6)5-3/h(H,3,4)(H,5,6);2-3H2,(H2,4,5,6).
What are the key properties of 1,3-diaminourea;oxalic acid?
1,3-diaminourea;oxalic acid has a molecular weight of 180.12 g/mol, XLogP of -2.81, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminourea;oxalic acid is sourced from PubChem (CID 174832564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).