2-isocyanatoethyl acetate

C5H7NO3 — CID 13135080

IUPAC2-isocyanatoethyl acetate
SMILESCC(=O)OCCN=C=O
InChIInChI=1S/C5H7NO3/c1-5(8)9-3-2-6-4-7/h2-3H2,1H3
InChIKeyRVSDMDPSGIXPSN-UHFFFAOYSA-N
MW129.12 g/mol
LogP-0.11
Rot. Bonds3

About 2-isocyanatoethyl acetate

2-isocyanatoethyl acetate (PubChem CID 13135080) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is 2-isocyanatoethyl acetate.

Molecular Properties

Compound Name2-isocyanatoethyl acetate
PubChem CID13135080
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Name2-isocyanatoethyl acetate
SMILESCC(=O)OCCN=C=O
InChIInChI=1S/C5H7NO3/c1-5(8)9-3-2-6-4-7/h2-3H2,1H3
InChIKeyRVSDMDPSGIXPSN-UHFFFAOYSA-N
XLogP-0.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.11
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

2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate
CID 134301739
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
2-isocyanatoethyl 3-chloro-2-methylpropanoate
CID 86067354
2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 163791335
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88712916
N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88605644
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
1-isocyanato-2-sulfanyloxyethane
CID 150792166
lithium 2-(oxidoamino)ethyl acetate
CID 161258849
2-isocyanatoethoxy(dimethyl)silane
CID 123737598

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl acetate?
The IUPAC name of 2-isocyanatoethyl acetate (CID 13135080) is 2-isocyanatoethyl acetate.
What is the SMILES notation for 2-isocyanatoethyl acetate?
The canonical SMILES for 2-isocyanatoethyl acetate is CC(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl acetate?
The InChIKey is RVSDMDPSGIXPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-5(8)9-3-2-6-4-7/h2-3H2,1H3.
What are the key properties of 2-isocyanatoethyl acetate?
2-isocyanatoethyl acetate has a molecular weight of 129.12 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl acetate is sourced from PubChem (CID 13135080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).