methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate

C11H12ClNO2 — CID 125476757

IUPACmethyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
SMILESCNc1c(Cl)cccc1/C=C/C(=O)OC
InChIInChI=1S/C11H12ClNO2/c1-13-11-8(4-3-5-9(11)12)6-7-10(14)15-2/h3-7,13H,1-2H3/b7-6+
InChIKeyWWULHFZFKUHAQT-VOTSOKGWSA-N
MW225.68 g/mol
LogP2.57
Rot. Bonds3

About methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate (PubChem CID 125476757) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
PubChem CID125476757
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Namemethyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
SMILESCNc1c(Cl)cccc1/C=C/C(=O)OC
InChIInChI=1S/C11H12ClNO2/c1-13-11-8(4-3-5-9(11)12)6-7-10(14)15-2/h3-7,13H,1-2H3/b7-6+
InChIKeyWWULHFZFKUHAQT-VOTSOKGWSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate
CID 57041202
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl 3-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)prop-2-enoate
CID 87113568
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 90693702

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate (CID 125476757) is methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate is CNc1c(Cl)cccc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate?
The InChIKey is WWULHFZFKUHAQT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-13-11-8(4-3-5-9(11)12)6-7-10(14)15-2/h3-7,13H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate has a molecular weight of 225.68 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 125476757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).