methyl 4-(3-amino-5-chlorophenyl)but-3-enoate

C11H12ClNO2 — CID 170500565

IUPACmethyl 4-(3-amino-5-chlorophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)4-2-3-8-5-9(12)7-10(13)6-8/h2-3,5-7H,4,13H2,1H3
InChIKeyFZUQFPZLPAVUGV-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.50
Rot. Bonds3

About methyl 4-(3-amino-5-chlorophenyl)but-3-enoate

methyl 4-(3-amino-5-chlorophenyl)but-3-enoate (PubChem CID 170500565) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is methyl 4-(3-amino-5-chlorophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-5-chlorophenyl)but-3-enoate
PubChem CID170500565
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Namemethyl 4-(3-amino-5-chlorophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)4-2-3-8-5-9(12)7-10(13)6-8/h2-3,5-7H,4,13H2,1H3
InChIKeyFZUQFPZLPAVUGV-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-chloro-5-formylphenyl)but-3-enoate
CID 170500784
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
3-chloro-5-[4-(methylamino)but-1-enyl]aniline
CID 170495443
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
CID 170500638
methyl 4-(5-amino-6-methyl-3-pyridinyl)but-3-enoate
CID 170500531
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
3-(3-amino-5-chlorophenyl)prop-2-enamide
CID 169481525
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
CID 170500825
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-5-chlorophenyl)but-3-enoate?
The IUPAC name of methyl 4-(3-amino-5-chlorophenyl)but-3-enoate (CID 170500565) is methyl 4-(3-amino-5-chlorophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-amino-5-chlorophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(3-amino-5-chlorophenyl)but-3-enoate is COC(=O)CC=Cc1cc(N)cc(Cl)c1.
What is the InChIKey of methyl 4-(3-amino-5-chlorophenyl)but-3-enoate?
The InChIKey is FZUQFPZLPAVUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-15-11(14)4-2-3-8-5-9(12)7-10(13)6-8/h2-3,5-7H,4,13H2,1H3.
What are the key properties of methyl 4-(3-amino-5-chlorophenyl)but-3-enoate?
methyl 4-(3-amino-5-chlorophenyl)but-3-enoate has a molecular weight of 225.67 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-5-chlorophenyl)but-3-enoate is sourced from PubChem (CID 170500565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).