butyl 3-isocyanatopropanoate

C8H13NO3 — CID 54304816

IUPACbutyl 3-isocyanatopropanoate
SMILESCCCCOC(=O)CCN=C=O
InChIInChI=1S/C8H13NO3/c1-2-3-6-12-8(11)4-5-9-7-10/h2-6H2,1H3
InChIKeySGTITNVULZHUBF-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.06
Rot. Bonds6

About butyl 3-isocyanatopropanoate

butyl 3-isocyanatopropanoate (PubChem CID 54304816) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is butyl 3-isocyanatopropanoate.

Molecular Properties

Compound Namebutyl 3-isocyanatopropanoate
PubChem CID54304816
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namebutyl 3-isocyanatopropanoate
SMILESCCCCOC(=O)CCN=C=O
InChIInChI=1S/C8H13NO3/c1-2-3-6-12-8(11)4-5-9-7-10/h2-6H2,1H3
InChIKeySGTITNVULZHUBF-UHFFFAOYSA-N
XLogP1.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

Methyl 3-isocyanatopropanoate
CID 2769480
Ethyl 3-isocyanatopropanoate
CID 2733373
Ethyl 3-isocyanatobutanoate
CID 72187665
Propan-2-yl 3-isocyanatopropanoate
CID 28505696
Ethyl 3-(1-methoxyethylideneamino)propanoate
CID 12288895
4-(3-Isocyanatopropanoyloxy)butyl 3-isocyanatopropanoate
CID 13836478
4-Isocyanatobutyl 3-isocyanatopropanoate
CID 14401193
3-Isocyanatopropyl acetate
CID 19802246
Propyl 3-isocyanatopropanoate
CID 20254755
1-Isocyanatoethyl propanoate
CID 20508417
2-Methylpropyl N-(oxomethylidene)-beta-alaninate
CID 53999345
Ethyl 3-(ethoxymethylideneamino)propanoate
CID 54232177

Frequently Asked Questions

What is the IUPAC name of butyl 3-isocyanatopropanoate?
The IUPAC name of butyl 3-isocyanatopropanoate (CID 54304816) is butyl 3-isocyanatopropanoate.
What is the SMILES notation for butyl 3-isocyanatopropanoate?
The canonical SMILES for butyl 3-isocyanatopropanoate is CCCCOC(=O)CCN=C=O.
What is the InChIKey of butyl 3-isocyanatopropanoate?
The InChIKey is SGTITNVULZHUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-6-12-8(11)4-5-9-7-10/h2-6H2,1H3.
What are the key properties of butyl 3-isocyanatopropanoate?
butyl 3-isocyanatopropanoate has a molecular weight of 171.20 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-isocyanatopropanoate is sourced from PubChem (CID 54304816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).