3-hydroxypropyl prop-2-enoate;isocyanic acid

C8H12N2O5 — CID 172728608

IUPAC3-hydroxypropyl prop-2-enoate;isocyanic acid
SMILESC=CC(=O)OCCCO.N=C=O.N=C=O
InChIInChI=1S/C6H10O3.2CHNO/c1-2-6(8)9-5-3-4-7;2*2-1-3/h2,7H,1,3-5H2;2*2H
InChIKeyHMGUMBPPYZTROU-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.10
Rot. Bonds4

About 3-hydroxypropyl prop-2-enoate;isocyanic acid

3-hydroxypropyl prop-2-enoate;isocyanic acid (PubChem CID 172728608) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3-hydroxypropyl prop-2-enoate;isocyanic acid.

Molecular Properties

Compound Name3-hydroxypropyl prop-2-enoate;isocyanic acid
PubChem CID172728608
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name3-hydroxypropyl prop-2-enoate;isocyanic acid
SMILESC=CC(=O)OCCCO.N=C=O.N=C=O
InChIInChI=1S/C6H10O3.2CHNO/c1-2-6(8)9-5-3-4-7;2*2-1-3/h2,7H,1,3-5H2;2*2H
InChIKeyHMGUMBPPYZTROU-UHFFFAOYSA-N
XLogP-0.10
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-hydroxyethyl prop-2-enoate;isocyanic acid
CID 88778139
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
isocyanic acid;octyl prop-2-enoate
CID 172701484
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
2-(3-hydroxypropoxy)ethyl prop-2-enoate
CID 59345604

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl prop-2-enoate;isocyanic acid?
The IUPAC name of 3-hydroxypropyl prop-2-enoate;isocyanic acid (CID 172728608) is 3-hydroxypropyl prop-2-enoate;isocyanic acid.
What is the SMILES notation for 3-hydroxypropyl prop-2-enoate;isocyanic acid?
The canonical SMILES for 3-hydroxypropyl prop-2-enoate;isocyanic acid is C=CC(=O)OCCCO.N=C=O.N=C=O.
What is the InChIKey of 3-hydroxypropyl prop-2-enoate;isocyanic acid?
The InChIKey is HMGUMBPPYZTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.2CHNO/c1-2-6(8)9-5-3-4-7;2*2-1-3/h2,7H,1,3-5H2;2*2H.
What are the key properties of 3-hydroxypropyl prop-2-enoate;isocyanic acid?
3-hydroxypropyl prop-2-enoate;isocyanic acid has a molecular weight of 216.19 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl prop-2-enoate;isocyanic acid is sourced from PubChem (CID 172728608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).