2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

C12H15N3O5 — CID 141363417

IUPAC2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILES[C-]#[N+]NC(=O)N(CCOC(=O)C=C)CCOC(=O)C=C
InChIInChI=1S/C12H15N3O5/c1-4-10(16)19-8-6-15(12(18)14-13-3)7-9-20-11(17)5-2/h4-5H,1-2,6-9H2,(H,14,18)
InChIKeyTVQXJRQLWJFBPD-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.29
Rot. Bonds8

About 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (PubChem CID 141363417) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
PubChem CID141363417
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILES[C-]#[N+]NC(=O)N(CCOC(=O)C=C)CCOC(=O)C=C
InChIInChI=1S/C12H15N3O5/c1-4-10(16)19-8-6-15(12(18)14-13-3)7-9-20-11(17)5-2/h4-5H,1-2,6-9H2,(H,14,18)
InChIKeyTVQXJRQLWJFBPD-UHFFFAOYSA-N
XLogP0.29
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethenyl)amino]ethyl prop-2-enoate
CID 87899384
2-[bis(methylamino)amino]ethyl prop-2-enoate
CID 150657470
2-[acetyl(propyl)amino]ethyl prop-2-enoate
CID 118477118
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
CID 174984966
CID 174984966
2-[bis(prop-2-enyl)carbamoylamino]ethyl prop-2-enoate
CID 138533893
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
2-(dihexylamino)ethyl prop-2-enoate
CID 54463333
bromoethane;2-(dimethylamino)ethyl prop-2-enoate
CID 174957893
2-[bis(2-prop-2-enoxyethyl)amino]ethyl prop-2-enoate
CID 140686718
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232

Frequently Asked Questions

What is the IUPAC name of 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The IUPAC name of 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (CID 141363417) is 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is [C-]#[N+]NC(=O)N(CCOC(=O)C=C)CCOC(=O)C=C.
What is the InChIKey of 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The InChIKey is TVQXJRQLWJFBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-4-10(16)19-8-6-15(12(18)14-13-3)7-9-20-11(17)5-2/h4-5H,1-2,6-9H2,(H,14,18).
What are the key properties of 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate has a molecular weight of 281.27 g/mol, XLogP of 0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[isocyanocarbamoyl(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 141363417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).