propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate

C12H10BrClN2O2 — CID 154755236

IUPACpropan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)C(C#N)=Cc1cnc(Br)cc1Cl
InChIInChI=1S/C12H10BrClN2O2/c1-7(2)18-12(17)8(5-15)3-9-6-16-11(13)4-10(9)14/h3-4,6-7H,1-2H3
InChIKeyJVHBLCUGENKPGP-UHFFFAOYSA-N
MW329.58 g/mol
LogP3.36
Rot. Bonds3

About propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate

propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate (PubChem CID 154755236) has the molecular formula C12H10BrClN2O2 and a molecular weight of 329.58 g/mol. Its IUPAC name is propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
PubChem CID154755236
Molecular FormulaC12H10BrClN2O2
Molecular Weight329.58 g/mol
Exact Mass327.96
IUPAC Namepropan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)C(C#N)=Cc1cnc(Br)cc1Cl
InChIInChI=1S/C12H10BrClN2O2/c1-7(2)18-12(17)8(5-15)3-9-6-16-11(13)4-10(9)14/h3-4,6-7H,1-2H3
InChIKeyJVHBLCUGENKPGP-UHFFFAOYSA-N
XLogP3.36
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 53.36
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'}

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Related Compounds

propan-2-yl 3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721912
propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721913
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
CID 727736
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4162201
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 3582413
propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate
CID 68712881

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate?
The IUPAC name of propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate (CID 154755236) is propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate?
The canonical SMILES for propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate is CC(C)OC(=O)C(C#N)=Cc1cnc(Br)cc1Cl.
What is the InChIKey of propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate?
The InChIKey is JVHBLCUGENKPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2/c1-7(2)18-12(17)8(5-15)3-9-6-16-11(13)4-10(9)14/h3-4,6-7H,1-2H3.
What are the key properties of propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate?
propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate has a molecular weight of 329.58 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 154755236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).