3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid

C11H12ClNO2 — CID 53401618

IUPAC3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(C=CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-13(2)9-5-3-8(10(12)7-9)4-6-11(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyYUBUWCZZSPJHNR-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.50
Rot. Bonds3

About 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid

3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid (PubChem CID 53401618) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
PubChem CID53401618
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(C=CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-13(2)9-5-3-8(10(12)7-9)4-6-11(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyYUBUWCZZSPJHNR-UHFFFAOYSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293865
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107539
(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
CID 91755266
(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134622867
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 67106670
(E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid
CID 102005475
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 82729763

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid (CID 53401618) is 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid is CN(C)c1ccc(C=CC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid?
The InChIKey is YUBUWCZZSPJHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-13(2)9-5-3-8(10(12)7-9)4-6-11(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid?
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid has a molecular weight of 225.67 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 53401618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).