methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate

C12H12ClNO3 — CID 10729582

IUPACmethyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H12ClNO3/c1-7-5-8(3-4-9(7)13)11(15)6-10(14)12(16)17-2/h3-6H,14H2,1-2H3/b10-6-
InChIKeyGWDJRRKUZVRTTI-POHAHGRESA-N
MW253.69 g/mol
LogP1.85
Rot. Bonds3

About methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate

methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate (PubChem CID 10729582) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate
PubChem CID10729582
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H12ClNO3/c1-7-5-8(3-4-9(7)13)11(15)6-10(14)12(16)17-2/h3-6H,14H2,1-2H3/b10-6-
InChIKeyGWDJRRKUZVRTTI-POHAHGRESA-N
XLogP1.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate (CID 10729582) is methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate is COC(=O)/C(N)=C/C(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate?
The InChIKey is GWDJRRKUZVRTTI-POHAHGRESA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7-5-8(3-4-9(7)13)11(15)6-10(14)12(16)17-2/h3-6H,14H2,1-2H3/b10-6-.
What are the key properties of methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate?
methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate has a molecular weight of 253.69 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10729582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).