1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol

C9H24N2O8 — CID 161356873

IUPAC1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol
SMILESCC(O)CO.O=C(NCO)NCO.OCC(O)CO
InChIInChI=1S/C3H8N2O3.C3H8O3.C3H8O2/c6-1-4-3(8)5-2-7;4-1-3(6)2-5;1-3(5)2-4/h6-7H,1-2H2,(H2,4,5,8);3-6H,1-2H2;3-5H,2H2,1H3
InChIKeyVOQWBPPMEVVJJG-UHFFFAOYSA-N
MW288.30 g/mol
LogP-4.12
Rot. Bonds5

About 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol

1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol (PubChem CID 161356873) has the molecular formula C9H24N2O8 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol.

Molecular Properties

Compound Name1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol
PubChem CID161356873
Molecular FormulaC9H24N2O8
Molecular Weight288.30 g/mol
Exact Mass288.15
IUPAC Name1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol
SMILESCC(O)CO.O=C(NCO)NCO.OCC(O)CO
InChIInChI=1S/C3H8N2O3.C3H8O3.C3H8O2/c6-1-4-3(8)5-2-7;4-1-3(6)2-5;1-3(5)2-4/h6-7H,1-2H2,(H2,4,5,8);3-6H,1-2H2;3-5H,2H2,1H3
InChIKeyVOQWBPPMEVVJJG-UHFFFAOYSA-N
XLogP-4.12
TPSA182.74 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.30
LogP ≤ 5-4.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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propane-1,2-diol
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CID 157221053
hydroxylamine;1-hydroxypropan-2-one;propane-1,2,3-triol
CID 87631073
nitroxyl;propane-1,2-diol
CID 175455323
propane-1,2,3-triol;propan-2-ol;hydrochloride
CID 174488065
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol?
The IUPAC name of 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol (CID 161356873) is 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol.
What is the SMILES notation for 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol?
The canonical SMILES for 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol is CC(O)CO.O=C(NCO)NCO.OCC(O)CO.
What is the InChIKey of 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol?
The InChIKey is VOQWBPPMEVVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3.C3H8O3.C3H8O2/c6-1-4-3(8)5-2-7;4-1-3(6)2-5;1-3(5)2-4/h6-7H,1-2H2,(H2,4,5,8);3-6H,1-2H2;3-5H,2H2,1H3.
What are the key properties of 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol?
1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol has a molecular weight of 288.30 g/mol, XLogP of -4.12, 5 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol is sourced from PubChem (CID 161356873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).