3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride

C11H12ClNO — CID 57361561

IUPAC3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride
SMILESCN(C)c1ccccc1C=CC(=O)Cl
InChIInChI=1S/C11H12ClNO/c1-13(2)10-6-4-3-5-9(10)7-8-11(12)14/h3-8H,1-2H3
InChIKeyJXVODAJIUPDVFV-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.53
Rot. Bonds3

About 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride

3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride (PubChem CID 57361561) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride
PubChem CID57361561
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride
SMILESCN(C)c1ccccc1C=CC(=O)Cl
InChIInChI=1S/C11H12ClNO/c1-13(2)10-6-4-3-5-9(10)7-8-11(12)14/h3-8H,1-2H3
InChIKeyJXVODAJIUPDVFV-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6058579
3-[2-(2-hydroxyphenyl)phenyl]prop-2-enoyl chloride
CID 142709979
2-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroinden-1-one
CID 141130646
2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride
CID 131850144
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
2-[2-(4-chlorophenyl)ethenyl]-N,N-dimethylaniline
CID 53425877
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
3-(2-thiophen-2-ylphenyl)prop-2-enoyl chloride
CID 141308335
3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
CID 76912209
(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
CID 91757089
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-N,N-dimethylaniline
CID 51349716

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride?
The IUPAC name of 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride (CID 57361561) is 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride.
What is the SMILES notation for 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride?
The canonical SMILES for 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride is CN(C)c1ccccc1C=CC(=O)Cl.
What is the InChIKey of 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride?
The InChIKey is JXVODAJIUPDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-13(2)10-6-4-3-5-9(10)7-8-11(12)14/h3-8H,1-2H3.
What are the key properties of 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride?
3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride has a molecular weight of 209.68 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 57361561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).