3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide

C10H6BrClN2O — CID 71991679

IUPAC3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cc(Cl)ccc1Br)C(N)=O
InChIInChI=1S/C10H6BrClN2O/c11-9-2-1-8(12)4-6(9)3-7(5-13)10(14)15/h1-4H,(H2,14,15)
InChIKeyYVPHTXGBBVYXPZ-UHFFFAOYSA-N
MW285.53 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide

3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 71991679) has the molecular formula C10H6BrClN2O and a molecular weight of 285.53 g/mol. Its IUPAC name is 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID71991679
Molecular FormulaC10H6BrClN2O
Molecular Weight285.53 g/mol
Exact Mass283.94
IUPAC Name3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cc(Cl)ccc1Br)C(N)=O
InChIInChI=1S/C10H6BrClN2O/c11-9-2-1-8(12)4-6(9)3-7(5-13)10(14)15/h1-4H,(H2,14,15)
InChIKeyYVPHTXGBBVYXPZ-UHFFFAOYSA-N
XLogP2.49
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 5383858
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl chloride
CID 39255868
3-(2-bromo-6-chlorophenyl)-2-cyanoprop-2-enamide
CID 136573910
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 22683222
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
CID 6929763
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
CID 57063759
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3825050

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide (CID 71991679) is 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide is N#CC(=Cc1cc(Cl)ccc1Br)C(N)=O.
What is the InChIKey of 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is YVPHTXGBBVYXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN2O/c11-9-2-1-8(12)4-6(9)3-7(5-13)10(14)15/h1-4H,(H2,14,15).
What are the key properties of 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide?
3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 285.53 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 71991679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).