2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate

C7H7NO3 — CID 174529273

IUPAC2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate
SMILESC=C(CC1CO1)C(=O)N=C=O
InChIInChI=1S/C7H7NO3/c1-5(2-6-3-11-6)7(10)8-4-9/h6H,1-3H2
InChIKeyATWZKSAEVBNGQT-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.19
Rot. Bonds3

About 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate

2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate (PubChem CID 174529273) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate
PubChem CID174529273
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate
SMILESC=C(CC1CO1)C(=O)N=C=O
InChIInChI=1S/C7H7NO3/c1-5(2-6-3-11-6)7(10)8-4-9/h6H,1-3H2
InChIKeyATWZKSAEVBNGQT-UHFFFAOYSA-N
XLogP0.19
TPSA59.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;bis(2-(oxiran-2-ylmethyl)prop-2-enoic acid)
CID 174976815
2-(oxiran-2-ylmethyl)prop-2-enylideneurea
CID 174335630
2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173148630
2-(1,3-dioxolan-4-ylmethyl)prop-2-enoic acid
CID 146306901
2-(2-methylprop-2-enyl)oxirane;urea
CID 159105075
1-(oxiran-2-yl)propan-2-one
CID 15110788
2-sulfanylprop-2-enoyl isocyanate
CID 150440849
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
CID 173148627
2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173299957
methyl 2-(oxiran-2-ylmethyl)prop-2-enoate;methyl prop-2-enoate
CID 174793622
2-(oxan-2-yl)acetyl isocyanate
CID 103512972
methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 174788153

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate?
The IUPAC name of 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate (CID 174529273) is 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate?
The canonical SMILES for 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate is C=C(CC1CO1)C(=O)N=C=O.
What is the InChIKey of 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate?
The InChIKey is ATWZKSAEVBNGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-5(2-6-3-11-6)7(10)8-4-9/h6H,1-3H2.
What are the key properties of 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate?
2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate has a molecular weight of 153.14 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)prop-2-enoyl isocyanate is sourced from PubChem (CID 174529273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).