[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate

C12H12ClNO3 — CID 10244005

IUPAC[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate
SMILESCC(=O)ON(C)/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3/c1-9(15)17-14(2)8-7-12(16)10-3-5-11(13)6-4-10/h3-8H,1-2H3/b8-7-
InChIKeyWIWJEZMSGJXUAT-FPLPWBNLSA-N
MW253.69 g/mol
LogP2.45
Rot. Bonds4

About [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate

[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate (PubChem CID 10244005) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate.

Molecular Properties

Compound Name[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate
PubChem CID10244005
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate
SMILESCC(=O)ON(C)/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3/c1-9(15)17-14(2)8-7-12(16)10-3-5-11(13)6-4-10/h3-8H,1-2H3/b8-7-
InChIKeyWIWJEZMSGJXUAT-FPLPWBNLSA-N
XLogP2.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate?
The IUPAC name of [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate (CID 10244005) is [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate.
What is the SMILES notation for [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate?
The canonical SMILES for [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate is CC(=O)ON(C)/C=C\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate?
The InChIKey is WIWJEZMSGJXUAT-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-9(15)17-14(2)8-7-12(16)10-3-5-11(13)6-4-10/h3-8H,1-2H3/b8-7-.
What are the key properties of [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate?
[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate has a molecular weight of 253.69 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-methylamino] acetate is sourced from PubChem (CID 10244005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).