[3-chloroprop-2-enyl(hydroxy)amino] acetate

C5H8ClNO3 — CID 172737385

IUPAC[3-chloroprop-2-enyl(hydroxy)amino] acetate
SMILESCC(=O)ON(O)CC=CCl
InChIInChI=1S/C5H8ClNO3/c1-5(8)10-7(9)4-2-3-6/h2-3,9H,4H2,1H3
InChIKeyIPYCMGICFDFOCB-UHFFFAOYSA-N
MW165.58 g/mol
LogP0.91
Rot. Bonds3

About [3-chloroprop-2-enyl(hydroxy)amino] acetate

[3-chloroprop-2-enyl(hydroxy)amino] acetate (PubChem CID 172737385) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is [3-chloroprop-2-enyl(hydroxy)amino] acetate.

Molecular Properties

Compound Name[3-chloroprop-2-enyl(hydroxy)amino] acetate
PubChem CID172737385
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Name[3-chloroprop-2-enyl(hydroxy)amino] acetate
SMILESCC(=O)ON(O)CC=CCl
InChIInChI=1S/C5H8ClNO3/c1-5(8)10-7(9)4-2-3-6/h2-3,9H,4H2,1H3
InChIKeyIPYCMGICFDFOCB-UHFFFAOYSA-N
XLogP0.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-chloroprop-2-enyl]-N-(2-oxoethyl)acetamide
CID 19738539
N-(3-chloroprop-2-enyl)-N-prop-2-enylacetamide
CID 88729564
alumane;(dihydroxyamino) acetate
CID 174458216
2-[[(E)-3-chloroprop-2-enyl]-methylamino]propanoic acid
CID 62637426
N-[(E)-3-chloroprop-2-enoxy]acetamide
CID 10888077
2,2,2-tribromo-N,N-bis(3-chloroprop-2-enyl)acetamide
CID 54480638
ethyl 2-[3-chloroprop-2-enyl(propan-2-yl)amino]acetate
CID 76931432
CID 159425404
CID 159425404
(diacetyloxyamino) acetate;iron
CID 174751012
[acetyloxy-[2-(diacetyloxyamino)ethyl]amino] acetate;azane
CID 173013590
acetyloxy(hydroxy)carbamic acid
CID 154281940
ethyl N-[(Z)-3-chloroprop-2-enyl]-N-(cyanomethyl)carbamate
CID 139759873

Frequently Asked Questions

What is the IUPAC name of [3-chloroprop-2-enyl(hydroxy)amino] acetate?
The IUPAC name of [3-chloroprop-2-enyl(hydroxy)amino] acetate (CID 172737385) is [3-chloroprop-2-enyl(hydroxy)amino] acetate.
What is the SMILES notation for [3-chloroprop-2-enyl(hydroxy)amino] acetate?
The canonical SMILES for [3-chloroprop-2-enyl(hydroxy)amino] acetate is CC(=O)ON(O)CC=CCl.
What is the InChIKey of [3-chloroprop-2-enyl(hydroxy)amino] acetate?
The InChIKey is IPYCMGICFDFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-5(8)10-7(9)4-2-3-6/h2-3,9H,4H2,1H3.
What are the key properties of [3-chloroprop-2-enyl(hydroxy)amino] acetate?
[3-chloroprop-2-enyl(hydroxy)amino] acetate has a molecular weight of 165.58 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloroprop-2-enyl(hydroxy)amino] acetate is sourced from PubChem (CID 172737385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).