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

C13H11ClN2O4 — CID 76914551

IUPAC3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCNC(=O)COc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H11ClN2O4/c14-10-7-9(2-4-13(18)19)1-3-11(10)20-8-12(17)16-6-5-15/h1-4,7H,6,8H2,(H,16,17)(H,18,19)
InChIKeyJBWYMOWASOFKRA-UHFFFAOYSA-N
MW294.69 g/mol
LogP1.46
Rot. Bonds6

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

3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 76914551) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID76914551
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCNC(=O)COc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H11ClN2O4/c14-10-7-9(2-4-13(18)19)1-3-11(10)20-8-12(17)16-6-5-15/h1-4,7H,6,8H2,(H,16,17)(H,18,19)
InChIKeyJBWYMOWASOFKRA-UHFFFAOYSA-N
XLogP1.46
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914549
(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017763
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 47408447
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76983165
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 76914551) is 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is N#CCNC(=O)COc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is JBWYMOWASOFKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-10-7-9(2-4-13(18)19)1-3-11(10)20-8-12(17)16-6-5-15/h1-4,7H,6,8H2,(H,16,17)(H,18,19).
What are the key properties of 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 294.69 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76914551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).