(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid

C15H15ClN2O2 — CID 114858348

IUPAC(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
SMILESN#CCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C1CC1
InChIInChI=1S/C15H15ClN2O2/c16-12-3-6-14(11(10-12)2-7-15(19)20)18(9-1-8-17)13-4-5-13/h2-3,6-7,10,13H,1,4-5,9H2,(H,19,20)/b7-2+
InChIKeyZRJMIUFGPKWWIW-FARCUNLSSA-N
MW290.75 g/mol
LogP3.32
Rot. Bonds6

About (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858348) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
PubChem CID114858348
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
SMILESN#CCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C1CC1
InChIInChI=1S/C15H15ClN2O2/c16-12-3-6-14(11(10-12)2-7-15(19)20)18(9-1-8-17)13-4-5-13/h2-3,6-7,10,13H,1,4-5,9H2,(H,19,20)/b7-2+
InChIKeyZRJMIUFGPKWWIW-FARCUNLSSA-N
XLogP3.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid (CID 114858348) is (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid is N#CCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C1CC1.
What is the InChIKey of (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ZRJMIUFGPKWWIW-FARCUNLSSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c16-12-3-6-14(11(10-12)2-7-15(19)20)18(9-1-8-17)13-4-5-13/h2-3,6-7,10,13H,1,4-5,9H2,(H,19,20)/b7-2+.
What are the key properties of (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 290.75 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).