1-isocyanatoethyl butanoate

C7H11NO3 — CID 87950357

IUPAC1-isocyanatoethyl butanoate
SMILESCCCC(=O)OC(C)N=C=O
InChIInChI=1S/C7H11NO3/c1-3-4-7(10)11-6(2)8-5-9/h6H,3-4H2,1-2H3
InChIKeyPMLVBOGZYKKHKN-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.01
Rot. Bonds4

About 1-isocyanatoethyl butanoate

1-isocyanatoethyl butanoate (PubChem CID 87950357) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-isocyanatoethyl butanoate.

Molecular Properties

Compound Name1-isocyanatoethyl butanoate
PubChem CID87950357
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name1-isocyanatoethyl butanoate
SMILESCCCC(=O)OC(C)N=C=O
InChIInChI=1S/C7H11NO3/c1-3-4-7(10)11-6(2)8-5-9/h6H,3-4H2,1-2H3
InChIKeyPMLVBOGZYKKHKN-UHFFFAOYSA-N
XLogP1.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
(1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate
CID 141347321
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
2-isocyanatopropyl hexanoate
CID 174637907
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
1-formyloxyethyl butanoate
CID 54235883
2,5-dimethylhexan-3-yl butanoate
CID 166735096
(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoethyl butanoate?
The IUPAC name of 1-isocyanatoethyl butanoate (CID 87950357) is 1-isocyanatoethyl butanoate.
What is the SMILES notation for 1-isocyanatoethyl butanoate?
The canonical SMILES for 1-isocyanatoethyl butanoate is CCCC(=O)OC(C)N=C=O.
What is the InChIKey of 1-isocyanatoethyl butanoate?
The InChIKey is PMLVBOGZYKKHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-4-7(10)11-6(2)8-5-9/h6H,3-4H2,1-2H3.
What are the key properties of 1-isocyanatoethyl butanoate?
1-isocyanatoethyl butanoate has a molecular weight of 157.17 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl butanoate is sourced from PubChem (CID 87950357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).