formic acid;1-isocyanatoethyl prop-2-enoate

C7H9NO5 — CID 175319807

IUPACformic acid;1-isocyanatoethyl prop-2-enoate
SMILESC=CC(=O)OC(C)N=C=O.O=CO
InChIInChI=1S/C6H7NO3.CH2O2/c1-3-6(9)10-5(2)7-4-8;2-1-3/h3,5H,1H2,2H3;1H,(H,2,3)
InChIKeyCRHJNVLNBNPLLK-UHFFFAOYSA-N
MW187.15 g/mol
LogP0.10
Rot. Bonds3

About formic acid;1-isocyanatoethyl prop-2-enoate

formic acid;1-isocyanatoethyl prop-2-enoate (PubChem CID 175319807) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is formic acid;1-isocyanatoethyl prop-2-enoate.

Molecular Properties

Compound Nameformic acid;1-isocyanatoethyl prop-2-enoate
PubChem CID175319807
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Nameformic acid;1-isocyanatoethyl prop-2-enoate
SMILESC=CC(=O)OC(C)N=C=O.O=CO
InChIInChI=1S/C6H7NO3.CH2O2/c1-3-6(9)10-5(2)7-4-8;2-1-3/h3,5H,1H2,2H3;1H,(H,2,3)
InChIKeyCRHJNVLNBNPLLK-UHFFFAOYSA-N
XLogP0.10
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-isocyanatoethyl carbamate;prop-2-enoic acid
CID 87945469
3-isocyanatopentan-2-yl prop-2-enoate
CID 57103280
1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate
CID 139794747
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174742154
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
1-carbonochloridoyloxyethyl prop-2-enoate
CID 56990003
(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640
(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141231791

Frequently Asked Questions

What is the IUPAC name of formic acid;1-isocyanatoethyl prop-2-enoate?
The IUPAC name of formic acid;1-isocyanatoethyl prop-2-enoate (CID 175319807) is formic acid;1-isocyanatoethyl prop-2-enoate.
What is the SMILES notation for formic acid;1-isocyanatoethyl prop-2-enoate?
The canonical SMILES for formic acid;1-isocyanatoethyl prop-2-enoate is C=CC(=O)OC(C)N=C=O.O=CO.
What is the InChIKey of formic acid;1-isocyanatoethyl prop-2-enoate?
The InChIKey is CRHJNVLNBNPLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3.CH2O2/c1-3-6(9)10-5(2)7-4-8;2-1-3/h3,5H,1H2,2H3;1H,(H,2,3).
What are the key properties of formic acid;1-isocyanatoethyl prop-2-enoate?
formic acid;1-isocyanatoethyl prop-2-enoate has a molecular weight of 187.15 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-isocyanatoethyl prop-2-enoate is sourced from PubChem (CID 175319807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).