ethyl 2-isocyanato-2-methylpentanoate

C9H15NO3 — CID 141281923

IUPACethyl 2-isocyanato-2-methylpentanoate
SMILESCCCC(C)(N=C=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-6-9(3,10-7-11)8(12)13-5-2/h4-6H2,1-3H3
InChIKeyBYUQQBYLPDHXED-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-isocyanato-2-methylpentanoate

ethyl 2-isocyanato-2-methylpentanoate (PubChem CID 141281923) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-isocyanato-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-isocyanato-2-methylpentanoate
PubChem CID141281923
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-isocyanato-2-methylpentanoate
SMILESCCCC(C)(N=C=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-6-9(3,10-7-11)8(12)13-5-2/h4-6H2,1-3H3
InChIKeyBYUQQBYLPDHXED-UHFFFAOYSA-N
XLogP1.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.44
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 (2S)-2-isocyanato-4-methylpentanoate
CID 7019163
Ethyl 2-Isocyanato-4-Methylvalerate
CID 522132
Ethyl 1-isocyanatocyclobutane-1-carboxylate
CID 13638278
methyl (2R)-2-isocyanato-4-methylpentanoate
CID 7016235
Pentanoic acid, 2-isocyanato-4-methyl-, ethyl ester, (2S)-
CID 7568837
Ethyl 1-isocyanocyclobutane-1-carboxylate
CID 57969871
ethyl (2S)-2-isocyanato-3-methylpentanoate
CID 55263173
Methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate
CID 11031959
2-Isocyano-2,4-dimethylpentanoic acid methyl ester
CID 2759425
Pentanoic acid, 2-isocyanato-4-methyl-, methyl ester
CID 2759884
2-Methylpropyl 2-isocyanato-2-methylbutanoate
CID 22163521
Ethyl 2-isocyanato-2-methylbutanoate
CID 22163548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanato-2-methylpentanoate?
The IUPAC name of ethyl 2-isocyanato-2-methylpentanoate (CID 141281923) is ethyl 2-isocyanato-2-methylpentanoate.
What is the SMILES notation for ethyl 2-isocyanato-2-methylpentanoate?
The canonical SMILES for ethyl 2-isocyanato-2-methylpentanoate is CCCC(C)(N=C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-isocyanato-2-methylpentanoate?
The InChIKey is BYUQQBYLPDHXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6-9(3,10-7-11)8(12)13-5-2/h4-6H2,1-3H3.
What are the key properties of ethyl 2-isocyanato-2-methylpentanoate?
ethyl 2-isocyanato-2-methylpentanoate has a molecular weight of 185.22 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanato-2-methylpentanoate is sourced from PubChem (CID 141281923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).