[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate

C19H15BrN2O2 — CID 123618976

IUPAC[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate
SMILESN#CC(=Cc1cccc(Br)n1)C(=O)OC(c1ccccc1)C1CC1
InChIInChI=1S/C19H15BrN2O2/c20-17-8-4-7-16(22-17)11-15(12-21)19(23)24-18(14-9-10-14)13-5-2-1-3-6-13/h1-8,11,14,18H,9-10H2
InChIKeyJWPUVJDHMHUFAS-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.45
Rot. Bonds5

About [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate

[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate (PubChem CID 123618976) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate
PubChem CID123618976
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC Name[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate
SMILESN#CC(=Cc1cccc(Br)n1)C(=O)OC(c1ccccc1)C1CC1
InChIInChI=1S/C19H15BrN2O2/c20-17-8-4-7-16(22-17)11-15(12-21)19(23)24-18(14-9-10-14)13-5-2-1-3-6-13/h1-8,11,14,18H,9-10H2
InChIKeyJWPUVJDHMHUFAS-UHFFFAOYSA-N
XLogP4.45
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-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

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide
CID 143552857
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
(E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile
CID 177321663
[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
CID 59578749
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 91226676
[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 59578740
[cyclopropyl(phenyl)methyl] N,N-di(propan-2-yl)carbamate
CID 154718412
(E)-2-cyano-3-(6-methoxy-2-pyridinyl)prop-2-enoic acid
CID 118142937

Frequently Asked Questions

What is the IUPAC name of [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate?
The IUPAC name of [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate (CID 123618976) is [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate?
The canonical SMILES for [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate is N#CC(=Cc1cccc(Br)n1)C(=O)OC(c1ccccc1)C1CC1.
What is the InChIKey of [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate?
The InChIKey is JWPUVJDHMHUFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c20-17-8-4-7-16(22-17)11-15(12-21)19(23)24-18(14-9-10-14)13-5-2-1-3-6-13/h1-8,11,14,18H,9-10H2.
What are the key properties of [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate?
[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate has a molecular weight of 383.25 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 123618976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).