5-hydroxy-1,1-diisocyanatopentan-2-one

C7H8N2O4 — CID 90756437

IUPAC5-hydroxy-1,1-diisocyanatopentan-2-one
SMILESO=C=NC(N=C=O)C(=O)CCCO
InChIInChI=1S/C7H8N2O4/c10-3-1-2-6(13)7(8-4-11)9-5-12/h7,10H,1-3H2
InChIKeyOIDAWEAZZCOYIV-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.67
Rot. Bonds6

About 5-hydroxy-1,1-diisocyanatopentan-2-one

5-hydroxy-1,1-diisocyanatopentan-2-one (PubChem CID 90756437) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 5-hydroxy-1,1-diisocyanatopentan-2-one.

Molecular Properties

Compound Name5-hydroxy-1,1-diisocyanatopentan-2-one
PubChem CID90756437
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name5-hydroxy-1,1-diisocyanatopentan-2-one
SMILESO=C=NC(N=C=O)C(=O)CCCO
InChIInChI=1S/C7H8N2O4/c10-3-1-2-6(13)7(8-4-11)9-5-12/h7,10H,1-3H2
InChIKeyOIDAWEAZZCOYIV-UHFFFAOYSA-N
XLogP-0.67
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
CID 174638441
1-hydroxy-5,7,8-trimethylnonan-4-one
CID 129266454
3-ethyl-7-hydroxy-2,4-dioxoheptanoic acid
CID 140550098
4-hydroxy-N-[2-(4-hydroxybutanoylamino)ethyl]butanamide
CID 95562402
4-hydroxybutanoic acid;iron
CID 175070991
5-hydroxypentan-2-one
CID 162230963
4-hydroxybutanethioic S-acid
CID 21407745
4-hydroxybutanoic acid;yttrium
CID 58261226
1,5-dihydroxyhexacosan-4-one
CID 141328006
14-isocyanatotetradecan-1-ol
CID 87683620
4-hydroxy-N-[4-(4-hydroxybutanoylamino)butyl]butanamide
CID 6611551
9-isocyanatononan-1-ol
CID 87686288

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,1-diisocyanatopentan-2-one?
The IUPAC name of 5-hydroxy-1,1-diisocyanatopentan-2-one (CID 90756437) is 5-hydroxy-1,1-diisocyanatopentan-2-one.
What is the SMILES notation for 5-hydroxy-1,1-diisocyanatopentan-2-one?
The canonical SMILES for 5-hydroxy-1,1-diisocyanatopentan-2-one is O=C=NC(N=C=O)C(=O)CCCO.
What is the InChIKey of 5-hydroxy-1,1-diisocyanatopentan-2-one?
The InChIKey is OIDAWEAZZCOYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-3-1-2-6(13)7(8-4-11)9-5-12/h7,10H,1-3H2.
What are the key properties of 5-hydroxy-1,1-diisocyanatopentan-2-one?
5-hydroxy-1,1-diisocyanatopentan-2-one has a molecular weight of 184.15 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,1-diisocyanatopentan-2-one is sourced from PubChem (CID 90756437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).