[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride

C11H14Cl2N2O2 — CID 2763884

IUPAC[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride
SMILESCCOC(=O)C=C([NH3+])Nc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C11H13ClN2O2.ClH/c1-2-16-11(15)7-10(13)14-9-5-3-8(12)4-6-9;/h3-7,14H,2,13H2,1H3;1H
InChIKeyUKEDBZDOOFDTTI-UHFFFAOYSA-N
MW277.15 g/mol
LogP-1.60
Rot. Bonds4

About [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride

[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride (PubChem CID 2763884) has the molecular formula C11H14Cl2N2O2 and a molecular weight of 277.15 g/mol. Its IUPAC name is [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride.

Molecular Properties

Compound Name[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride
PubChem CID2763884
Molecular FormulaC11H14Cl2N2O2
Molecular Weight277.15 g/mol
Exact Mass276.04
IUPAC Name[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride
SMILESCCOC(=O)C=C([NH3+])Nc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C11H13ClN2O2.ClH/c1-2-16-11(15)7-10(13)14-9-5-3-8(12)4-6-9;/h3-7,14H,2,13H2,1H3;1H
InChIKeyUKEDBZDOOFDTTI-UHFFFAOYSA-N
XLogP-1.60
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 15111758
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
ethyl 2-[(4-chlorophenyl)carbamoyl-ethylamino]acetate
CID 54900426
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride?
The IUPAC name of [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride (CID 2763884) is [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride.
What is the SMILES notation for [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride?
The canonical SMILES for [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride is CCOC(=O)C=C([NH3+])Nc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride?
The InChIKey is UKEDBZDOOFDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2.ClH/c1-2-16-11(15)7-10(13)14-9-5-3-8(12)4-6-9;/h3-7,14H,2,13H2,1H3;1H.
What are the key properties of [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride?
[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride has a molecular weight of 277.15 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride is sourced from PubChem (CID 2763884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).