(propan-2-ylideneamino) 2-chloroacetate

C5H8ClNO2 — CID 11744797

IUPAC(propan-2-ylideneamino) 2-chloroacetate
SMILESCC(C)=NOC(=O)CCl
InChIInChI=1S/C5H8ClNO2/c1-4(2)7-9-5(8)3-6/h3H2,1-2H3
InChIKeyONTKCAXGLKNDGW-UHFFFAOYSA-N
MW149.58 g/mol
LogP1.16
Rot. Bonds2

About (propan-2-ylideneamino) 2-chloroacetate

(propan-2-ylideneamino) 2-chloroacetate (PubChem CID 11744797) has the molecular formula C5H8ClNO2 and a molecular weight of 149.58 g/mol. Its IUPAC name is (propan-2-ylideneamino) 2-chloroacetate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 2-chloroacetate
PubChem CID11744797
Molecular FormulaC5H8ClNO2
Molecular Weight149.58 g/mol
Exact Mass149.02
IUPAC Name(propan-2-ylideneamino) 2-chloroacetate
SMILESCC(C)=NOC(=O)CCl
InChIInChI=1S/C5H8ClNO2/c1-4(2)7-9-5(8)3-6/h3H2,1-2H3
InChIKeyONTKCAXGLKNDGW-UHFFFAOYSA-N
XLogP1.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.58
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(propan-2-ylideneamino) 2-chloroethanimidate
CID 101425616
ethyl 2-chloroacetate
CID 7751
acetyl acetate;(2-chloroacetyl) 2-chloroacetate
CID 88728166
[(1-amino-2-chloroethylidene)amino] 2-methoxyacetate
CID 112756172
(2-chloroacetyl) 2-chloroacetate
CID 10946
trimethylplumbyl 2-chloroacetate
CID 16683416
[[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate
CID 123688515
[(Z)-[chloro-(2-chlorophenyl)methylidene]amino] 2-chloroacetate
CID 21439652
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloroacetate
CID 7363991
(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 71672503
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
1,2-dichloropropan-2-yl 2-chloroacetate
CID 71346573

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 2-chloroacetate?
The IUPAC name of (propan-2-ylideneamino) 2-chloroacetate (CID 11744797) is (propan-2-ylideneamino) 2-chloroacetate.
What is the SMILES notation for (propan-2-ylideneamino) 2-chloroacetate?
The canonical SMILES for (propan-2-ylideneamino) 2-chloroacetate is CC(C)=NOC(=O)CCl.
What is the InChIKey of (propan-2-ylideneamino) 2-chloroacetate?
The InChIKey is ONTKCAXGLKNDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO2/c1-4(2)7-9-5(8)3-6/h3H2,1-2H3.
What are the key properties of (propan-2-ylideneamino) 2-chloroacetate?
(propan-2-ylideneamino) 2-chloroacetate has a molecular weight of 149.58 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 2-chloroacetate is sourced from PubChem (CID 11744797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).