5-oxopentanoyl isocyanate

C6H7NO3 — CID 175270373

IUPAC5-oxopentanoyl isocyanate
SMILESO=C=NC(=O)CCCC=O
InChIInChI=1S/C6H7NO3/c8-4-2-1-3-6(10)7-5-9/h4H,1-3H2
InChIKeyMSHKYWAFJPEWTI-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.22
Rot. Bonds4

About 5-oxopentanoyl isocyanate

5-oxopentanoyl isocyanate (PubChem CID 175270373) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 5-oxopentanoyl isocyanate.

Molecular Properties

Compound Name5-oxopentanoyl isocyanate
PubChem CID175270373
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name5-oxopentanoyl isocyanate
SMILESO=C=NC(=O)CCCC=O
InChIInChI=1S/C6H7NO3/c8-4-2-1-3-6(10)7-5-9/h4H,1-3H2
InChIKeyMSHKYWAFJPEWTI-UHFFFAOYSA-N
XLogP0.22
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-oxooctanoyl isocyanate
CID 175108749
CID 58827011
CID 58827011
2-methylidene-6-oxohexanoic acid
CID 87328269
bis(5-oxopentanoyl) decanedioate
CID 175084020
N-methylmethanamine;5-oxohexanal
CID 144530013
1,5-dioxopentane-1-sulfonic acid
CID 57244884
(2S)-2-amino-5-isocyanato-5-oxopentanoic acid
CID 174715855
N-ethyl-5-oxopentanamide
CID 54062498
(E)-5-oxooct-6-enal
CID 14790918
2-(ethylamino)acetyl isocyanate
CID 175571461
5,6-dimethylhept-5-enal
CID 101258900
12-oxododecanamide
CID 54019408

Frequently Asked Questions

What is the IUPAC name of 5-oxopentanoyl isocyanate?
The IUPAC name of 5-oxopentanoyl isocyanate (CID 175270373) is 5-oxopentanoyl isocyanate.
What is the SMILES notation for 5-oxopentanoyl isocyanate?
The canonical SMILES for 5-oxopentanoyl isocyanate is O=C=NC(=O)CCCC=O.
What is the InChIKey of 5-oxopentanoyl isocyanate?
The InChIKey is MSHKYWAFJPEWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c8-4-2-1-3-6(10)7-5-9/h4H,1-3H2.
What are the key properties of 5-oxopentanoyl isocyanate?
5-oxopentanoyl isocyanate has a molecular weight of 141.13 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopentanoyl isocyanate is sourced from PubChem (CID 175270373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).