2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-
Basic information
- CAS
64976-96-1- Standard SMILES
O=C(O)/C=C/c1cccc(N(CCCl)CCCl)c1- InChIKey
JSOYXXMBUBXHOG-SNAWJCMRSA-N- Molecular formula
- C13H15Cl2NO2
- Average molar mass
- 288.17 g/mol
- Monoisotopic mass
- 287.0479841
Names & identifiers
- Preferred name
- 2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-
- IUPAC
- (E)-3-[3-[bis(2-chloroethyl)amino]phenyl]prop-2-enoic acid
Names & synonyms
m-N,N-Bis(2-chloroethyl)aminocinnamic acid2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-BRN 2743178NSC 45631meta-N,N-Bis(2-chloroethyl)aminocinnamic acid64976-96-13-(3-(Bis(2-chloroethyl)amino)phenyl)-2-propenoic acidCHEMBL3246971
Database identifiers
- CAS
64976-96-1- PubChem CID
- 6063992
- ChEMBL
CHEMBL3246971- Nikkaji
- J457.216E、J535.225H
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 278
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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