(3-isocyanato-3-oxopropyl) prop-2-enoate

C7H7NO4 — CID 58833847

IUPAC(3-isocyanato-3-oxopropyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)N=C=O
InChIInChI=1S/C7H7NO4/c1-2-7(11)12-4-3-6(10)8-5-9/h2H,1,3-4H2
InChIKeyFIGHXRWJHSOTSS-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.03
Rot. Bonds4

About (3-isocyanato-3-oxopropyl) prop-2-enoate

(3-isocyanato-3-oxopropyl) prop-2-enoate (PubChem CID 58833847) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is (3-isocyanato-3-oxopropyl) prop-2-enoate.

Molecular Properties

Compound Name(3-isocyanato-3-oxopropyl) prop-2-enoate
PubChem CID58833847
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name(3-isocyanato-3-oxopropyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)N=C=O
InChIInChI=1S/C7H7NO4/c1-2-7(11)12-4-3-6(10)8-5-9/h2H,1,3-4H2
InChIKeyFIGHXRWJHSOTSS-UHFFFAOYSA-N
XLogP-0.03
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
3-prop-2-enoyloxypropanoate;zirconium(4+)
CID 172701120
2,3-bis(2-prop-2-enoyloxyethyl)but-2-enedioic acid
CID 54300292
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
2-hydroxyethyl prop-2-enoate;isocyanic acid
CID 88778139
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375

Frequently Asked Questions

What is the IUPAC name of (3-isocyanato-3-oxopropyl) prop-2-enoate?
The IUPAC name of (3-isocyanato-3-oxopropyl) prop-2-enoate (CID 58833847) is (3-isocyanato-3-oxopropyl) prop-2-enoate.
What is the SMILES notation for (3-isocyanato-3-oxopropyl) prop-2-enoate?
The canonical SMILES for (3-isocyanato-3-oxopropyl) prop-2-enoate is C=CC(=O)OCCC(=O)N=C=O.
What is the InChIKey of (3-isocyanato-3-oxopropyl) prop-2-enoate?
The InChIKey is FIGHXRWJHSOTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-2-7(11)12-4-3-6(10)8-5-9/h2H,1,3-4H2.
What are the key properties of (3-isocyanato-3-oxopropyl) prop-2-enoate?
(3-isocyanato-3-oxopropyl) prop-2-enoate has a molecular weight of 169.14 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanato-3-oxopropyl) prop-2-enoate is sourced from PubChem (CID 58833847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).