[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

C19H15BrN2O3 — CID 8663099

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H15BrN2O3/c1-13(19(24)22-17-8-3-2-6-15(17)12-21)25-18(23)10-9-14-5-4-7-16(20)11-14/h2-11,13H,1H3,(H,22,24)/b10-9+/t13-/m1/s1
InChIKeyFHRLGLGPOJGYLQ-WTNCMQEWSA-N
MW399.24 g/mol
LogP3.90
Rot. Bonds5

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8663099) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8663099
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H15BrN2O3/c1-13(19(24)22-17-8-3-2-6-15(17)12-21)25-18(23)10-9-14-5-4-7-16(20)11-14/h2-11,13H,1H3,(H,22,24)/b10-9+/t13-/m1/s1
InChIKeyFHRLGLGPOJGYLQ-WTNCMQEWSA-N
XLogP3.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673374
4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851695
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46791832
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032019
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808462
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 8663099) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is FHRLGLGPOJGYLQ-WTNCMQEWSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-13(19(24)22-17-8-3-2-6-15(17)12-21)25-18(23)10-9-14-5-4-7-16(20)11-14/h2-11,13H,1H3,(H,22,24)/b10-9+/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 399.24 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8663099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).