methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate

C11H12ClNO3 — CID 14883224

IUPACmethyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
SMILESC=CCOc1cc(N)c(Cl)cc1C(=O)OC
InChIInChI=1S/C11H12ClNO3/c1-3-4-16-10-6-9(13)8(12)5-7(10)11(14)15-2/h3,5-6H,1,4,13H2,2H3
InChIKeyYIMGXMJDGCQOTK-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate

methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate (PubChem CID 14883224) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
PubChem CID14883224
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
SMILESC=CCOc1cc(N)c(Cl)cc1C(=O)OC
InChIInChI=1S/C11H12ClNO3/c1-3-4-16-10-6-9(13)8(12)5-7(10)11(14)15-2/h3,5-6H,1,4,13H2,2H3
InChIKeyYIMGXMJDGCQOTK-UHFFFAOYSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
CID 57440512
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
CID 102014904
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 1,8-dimethoxy-4-prop-2-enoxynaphthalene-2-carboxylate
CID 10924646
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate?
The IUPAC name of methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate (CID 14883224) is methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate.
What is the SMILES notation for methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate?
The canonical SMILES for methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate is C=CCOc1cc(N)c(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate?
The InChIKey is YIMGXMJDGCQOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-4-16-10-6-9(13)8(12)5-7(10)11(14)15-2/h3,5-6H,1,4,13H2,2H3.
What are the key properties of methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate?
methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate has a molecular weight of 241.67 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate is sourced from PubChem (CID 14883224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).