2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate

C10H13NO5 — CID 174978491

IUPAC2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OCCN=C=O
InChIInChI=1S/C6H7NO3.C4H6O2/c1-2-6(9)10-4-3-7-5-8;1-3-4(5)6-2/h2H,1,3-4H2;3H,1H2,2H3
InChIKeyDJIKACZTYKVTEB-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.40
Rot. Bonds5

About 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate

2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate (PubChem CID 174978491) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Name2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
PubChem CID174978491
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OCCN=C=O
InChIInChI=1S/C6H7NO3.C4H6O2/c1-2-6(9)10-4-3-7-5-8;1-3-4(5)6-2/h2H,1,3-4H2;3H,1H2,2H3
InChIKeyDJIKACZTYKVTEB-UHFFFAOYSA-N
XLogP0.40
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
CID 174752395
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
2-isocyanatoethyl acetate
CID 13135080
bis(methyl prop-2-enoate);propane
CID 160610529
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88605644
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
(3-isocyanato-3-oxopropyl) prop-2-enoate
CID 58833847
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate?
The IUPAC name of 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate (CID 174978491) is 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.C=CC(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate?
The InChIKey is DJIKACZTYKVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3.C4H6O2/c1-2-6(9)10-4-3-7-5-8;1-3-4(5)6-2/h2H,1,3-4H2;3H,1H2,2H3.
What are the key properties of 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate?
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate has a molecular weight of 227.22 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 174978491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).