ethyl 3-isocyanato-2,2-dimethylpropanoate

C8H13NO3 — CID 101499562

IUPACethyl 3-isocyanato-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CN=C=O
InChIInChI=1S/C8H13NO3/c1-4-12-7(11)8(2,3)5-9-6-10/h4-5H2,1-3H3
InChIKeyBUKKFEQLAAAPPR-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.91
Rot. Bonds4

About ethyl 3-isocyanato-2,2-dimethylpropanoate

ethyl 3-isocyanato-2,2-dimethylpropanoate (PubChem CID 101499562) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 3-isocyanato-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-isocyanato-2,2-dimethylpropanoate
PubChem CID101499562
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 3-isocyanato-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CN=C=O
InChIInChI=1S/C8H13NO3/c1-4-12-7(11)8(2,3)5-9-6-10/h4-5H2,1-3H3
InChIKeyBUKKFEQLAAAPPR-UHFFFAOYSA-N
XLogP0.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.91
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

Ethyl 3-isocyanatopropanoate
CID 2733373
Tert-butyl 3-isocyanatopropanoate
CID 44721307
Propan-2-yl 3-isocyanatopropanoate
CID 28505696
Ethyl 3-(1-methoxyethylideneamino)propanoate
CID 12288895
Methyl 3-isocyanato-2-methylpropanoate
CID 13063727
3-Isocyanatopropyl acetate
CID 19802246
Propyl 3-isocyanatopropanoate
CID 20254755
2-Tert-butyl-4,5-dihydro-1,3-oxazin-6-one
CID 23545755
2-Methylpropyl N-(oxomethylidene)-beta-alaninate
CID 53999345
Ethyl 3-(ethoxymethylideneamino)propanoate
CID 54232177
Butyl 3-isocyanatopropanoate
CID 54304816
Methyl 3-isocyanato-2,2-dimethylpropanoate
CID 54526298

Frequently Asked Questions

What is the IUPAC name of ethyl 3-isocyanato-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-isocyanato-2,2-dimethylpropanoate (CID 101499562) is ethyl 3-isocyanato-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-isocyanato-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-isocyanato-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CN=C=O.
What is the InChIKey of ethyl 3-isocyanato-2,2-dimethylpropanoate?
The InChIKey is BUKKFEQLAAAPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-7(11)8(2,3)5-9-6-10/h4-5H2,1-3H3.
What are the key properties of ethyl 3-isocyanato-2,2-dimethylpropanoate?
ethyl 3-isocyanato-2,2-dimethylpropanoate has a molecular weight of 171.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyanato-2,2-dimethylpropanoate is sourced from PubChem (CID 101499562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).