1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol

C10H16N2O5 — CID 57244145

IUPAC1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol
SMILESO=C=NCCC(O)COCC(O)CCN=C=O
InChIInChI=1S/C10H16N2O5/c13-7-11-3-1-9(15)5-17-6-10(16)2-4-12-8-14/h9-10,15-16H,1-6H2
InChIKeyBRHPREZGCVQANI-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.82
Rot. Bonds10

About 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol

1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol (PubChem CID 57244145) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol
PubChem CID57244145
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol
SMILESO=C=NCCC(O)COCC(O)CCN=C=O
InChIInChI=1S/C10H16N2O5/c13-7-11-3-1-9(15)5-17-6-10(16)2-4-12-8-14/h9-10,15-16H,1-6H2
InChIKeyBRHPREZGCVQANI-UHFFFAOYSA-N
XLogP-0.82
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-isocyanato-2-methylpent-1-en-3-ol
CID 87975302
3-ethyl-1,5-diisocyanatopentane
CID 18990756
1,3-diisocyanatopropane-1-thiol
CID 57115896
1,3-diisocyanatobutane
CID 22019922
4-isocyanato-2-(isocyanatomethyl)butanenitrile
CID 102249720
2,9-bis(2-isocyanatoethyl)decanedinitrile
CID 102249721
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
(1-ethoxy-3-isocyanatopropyl)-dimethylsilane
CID 154163836
1-isocyanatobutan-2-ol
CID 20685313
disodium;4-(3-carboxy-2-hydroxypropoxy)-3-hydroxybutanoic acid;hydride
CID 173266858
1,1-difluoro-4-isocyanatobutane
CID 84762409
1-isocyanato-4-methylpentane
CID 12705326

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol?
The IUPAC name of 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol (CID 57244145) is 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol.
What is the SMILES notation for 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol?
The canonical SMILES for 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol is O=C=NCCC(O)COCC(O)CCN=C=O.
What is the InChIKey of 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol?
The InChIKey is BRHPREZGCVQANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c13-7-11-3-1-9(15)5-17-6-10(16)2-4-12-8-14/h9-10,15-16H,1-6H2.
What are the key properties of 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol?
1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol has a molecular weight of 244.25 g/mol, XLogP of -0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-isocyanatobutoxy)-4-isocyanatobutan-2-ol is sourced from PubChem (CID 57244145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).