(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine

C9H18ClNO3 — CID 87225254

IUPAC(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
SMILESC=CC(=O)OCC(O)CCl.CN(C)C
InChIInChI=1S/C6H9ClO3.C3H9N/c1-2-6(9)10-4-5(8)3-7;1-4(2)3/h2,5,8H,1,3-4H2;1-3H3
InChIKeyOPXSRMWNDLWONJ-UHFFFAOYSA-N
MW223.70 g/mol
LogP0.49
Rot. Bonds4

About (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine

(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine (PubChem CID 87225254) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
PubChem CID87225254
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Name(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
SMILESC=CC(=O)OCC(O)CCl.CN(C)C
InChIInChI=1S/C6H9ClO3.C3H9N/c1-2-6(9)10-4-5(8)3-7;1-4(2)3/h2,5,8H,1,3-4H2;1-3H3
InChIKeyOPXSRMWNDLWONJ-UHFFFAOYSA-N
XLogP0.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine
CID 87225352
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one
CID 88514194
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
CID 87218104
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
[3-(diethylamino)-2-hydroxypropyl] prop-2-enoate;hydroiodide
CID 173034906
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(5-chloro-4-hydroxypentyl) prop-2-enoate
CID 173355763

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine?
The IUPAC name of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine (CID 87225254) is (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine?
The canonical SMILES for (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine is C=CC(=O)OCC(O)CCl.CN(C)C.
What is the InChIKey of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine?
The InChIKey is OPXSRMWNDLWONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3.C3H9N/c1-2-6(9)10-4-5(8)3-7;1-4(2)3/h2,5,8H,1,3-4H2;1-3H3.
What are the key properties of (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine?
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine has a molecular weight of 223.70 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine is sourced from PubChem (CID 87225254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).