methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate

C13H16ClNO2 — CID 54501341

IUPACmethyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate
SMILESCOC(=O)c1ccc(CC=CN(C)C)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-15(2)8-4-5-10-6-7-11(12(14)9-10)13(16)17-3/h4,6-9H,5H2,1-3H3
InChIKeyYCQIBZGTAVUZEJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate

methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate (PubChem CID 54501341) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate
PubChem CID54501341
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate
SMILESCOC(=O)c1ccc(CC=CN(C)C)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-15(2)8-4-5-10-6-7-11(12(14)9-10)13(16)17-3/h4,6-9H,5H2,1-3H3
InChIKeyYCQIBZGTAVUZEJ-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate
CID 70061712
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CID 154455158
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455681
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317
2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene
CID 174542427
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029
methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate
CID 123619505
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914
methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate
CID 170994670

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate (CID 54501341) is methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate is COC(=O)c1ccc(CC=CN(C)C)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate?
The InChIKey is YCQIBZGTAVUZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15(2)8-4-5-10-6-7-11(12(14)9-10)13(16)17-3/h4,6-9H,5H2,1-3H3.
What are the key properties of methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate?
methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate has a molecular weight of 253.73 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate is sourced from PubChem (CID 54501341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).