methyl 2-isocyanato-2-methylpropanoate

C6H9NO3 — CID 2769374

IUPACmethyl 2-isocyanato-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N=C=O
InChIInChI=1S/C6H9NO3/c1-6(2,7-4-8)5(9)10-3/h1-3H3
InChIKeyLHBQMHJYTCLFRO-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.27
Rot. Bonds2

About methyl 2-isocyanato-2-methylpropanoate

methyl 2-isocyanato-2-methylpropanoate (PubChem CID 2769374) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl 2-isocyanato-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-isocyanato-2-methylpropanoate
PubChem CID2769374
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl 2-isocyanato-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N=C=O
InChIInChI=1S/C6H9NO3/c1-6(2,7-4-8)5(9)10-3/h1-3H3
InChIKeyLHBQMHJYTCLFRO-UHFFFAOYSA-N
XLogP0.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.27
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

methyl 2-methyl-2-(sulfanylamino)propanoate
CID 59695497
methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
CID 141343255
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
CID 171590206
dimethyl 2-(disulfanyl)-2-methylpropanedioate
CID 21141917
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-tert-butylsulfanyl-2-methylpropanoate
CID 116853921
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
methyl 2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 136898417
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanato-2-methylpropanoate?
The IUPAC name of methyl 2-isocyanato-2-methylpropanoate (CID 2769374) is methyl 2-isocyanato-2-methylpropanoate.
What is the SMILES notation for methyl 2-isocyanato-2-methylpropanoate?
The canonical SMILES for methyl 2-isocyanato-2-methylpropanoate is COC(=O)C(C)(C)N=C=O.
What is the InChIKey of methyl 2-isocyanato-2-methylpropanoate?
The InChIKey is LHBQMHJYTCLFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-6(2,7-4-8)5(9)10-3/h1-3H3.
What are the key properties of methyl 2-isocyanato-2-methylpropanoate?
methyl 2-isocyanato-2-methylpropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanato-2-methylpropanoate is sourced from PubChem (CID 2769374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).