methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate

C14H16ClNO3 — CID 170994670

IUPACmethyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)C=C(C)N(C)C)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-9(16(2)3)7-13(17)10-5-6-12(15)11(8-10)14(18)19-4/h5-8H,1-4H3
InChIKeyZJIQREWFGGFJEN-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate

methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate (PubChem CID 170994670) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate
PubChem CID170994670
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namemethyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)C=C(C)N(C)C)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-9(16(2)3)7-13(17)10-5-6-12(15)11(8-10)14(18)19-4/h5-8H,1-4H3
InChIKeyZJIQREWFGGFJEN-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
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methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate
CID 102226652
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809
methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate
CID 54501341
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 2-chloro-5-(hydroxyiminomethyl)benzoate
CID 118418732
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate (CID 170994670) is methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate is COC(=O)c1cc(C(=O)C=C(C)N(C)C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate?
The InChIKey is ZJIQREWFGGFJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9(16(2)3)7-13(17)10-5-6-12(15)11(8-10)14(18)19-4/h5-8H,1-4H3.
What are the key properties of methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate?
methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate has a molecular weight of 281.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate is sourced from PubChem (CID 170994670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).