methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate

C11H12ClNO2 — CID 169464022

IUPACmethyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
SMILESCOC(=O)c1ccc(C=CCN)cc1Cl
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)9-5-4-8(3-2-6-13)7-10(9)12/h2-5,7H,6,13H2,1H3
InChIKeyRMQTWRWDYQPOQE-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.10
Rot. Bonds3

About methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate

methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate (PubChem CID 169464022) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
PubChem CID169464022
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Namemethyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
SMILESCOC(=O)c1ccc(C=CCN)cc1Cl
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)9-5-4-8(3-2-6-13)7-10(9)12/h2-5,7H,6,13H2,1H3
InChIKeyRMQTWRWDYQPOQE-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455681
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809
methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
CID 169477870
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317
1-[4-(3-bromoprop-1-enyl)-2-chlorophenyl]ethanone
CID 169475753
4-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
CID 117350271
methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
CID 170798773
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate?
The IUPAC name of methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate (CID 169464022) is methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate.
What is the SMILES notation for methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate?
The canonical SMILES for methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate is COC(=O)c1ccc(C=CCN)cc1Cl.
What is the InChIKey of methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate?
The InChIKey is RMQTWRWDYQPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-15-11(14)9-5-4-8(3-2-6-13)7-10(9)12/h2-5,7H,6,13H2,1H3.
What are the key properties of methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate?
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate has a molecular weight of 225.68 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate is sourced from PubChem (CID 169464022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).