ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate

C11H12ClNO3 — CID 121223568

IUPACethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(Cl)c(C)c1
InChIInChI=1S/C11H12ClNO3/c1-3-16-11(15)10(14)13-8-4-5-9(12)7(2)6-8/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyLHHTVWBRBCVBAD-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.15
Rot. Bonds2

About ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate

ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate (PubChem CID 121223568) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
PubChem CID121223568
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Nameethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(Cl)c(C)c1
InChIInChI=1S/C11H12ClNO3/c1-3-16-11(15)10(14)13-8-4-5-9(12)7(2)6-8/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyLHHTVWBRBCVBAD-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
CID 115141822
ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
CID 123450655
methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325
ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
CID 54150246
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea
CID 178164527

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate (CID 121223568) is ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(Cl)c(C)c1.
What is the InChIKey of ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate?
The InChIKey is LHHTVWBRBCVBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-16-11(15)10(14)13-8-4-5-9(12)7(2)6-8/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate?
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate has a molecular weight of 241.67 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate is sourced from PubChem (CID 121223568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).