2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide

C12H12ClIN4O — CID 91538528

IUPAC2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide
SMILESCCCNC(=O)C(C#N)/N=N/c1cccc(Cl)c1I
InChIInChI=1S/C12H12ClIN4O/c1-2-6-16-12(19)10(7-15)18-17-9-5-3-4-8(13)11(9)14/h3-5,10H,2,6H2,1H3,(H,16,19)/b18-17+
InChIKeyKWXFXYAAYYAHEI-ISLYRVAYSA-N
MW390.61 g/mol
LogP3.45
Rot. Bonds5

About 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide

2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide (PubChem CID 91538528) has the molecular formula C12H12ClIN4O and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide
PubChem CID91538528
Molecular FormulaC12H12ClIN4O
Molecular Weight390.61 g/mol
Exact Mass389.97
IUPAC Name2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide
SMILESCCCNC(=O)C(C#N)/N=N/c1cccc(Cl)c1I
InChIInChI=1S/C12H12ClIN4O/c1-2-6-16-12(19)10(7-15)18-17-9-5-3-4-8(13)11(9)14/h3-5,10H,2,6H2,1H3,(H,16,19)/b18-17+
InChIKeyKWXFXYAAYYAHEI-ISLYRVAYSA-N
XLogP3.45
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)diazenyl]-2-cyano-N-prop-2-enylacetamide
CID 54117233
2-[(2-bromophenyl)diazenyl]-2-cyano-N-ethylacetamide
CID 90980931
1-(2,3-dichlorophenyl)-3-propylurea
CID 4654956
2-[(2-chloro-4-iodophenyl)diazenyl]-2-cyanoacetamide
CID 91001598
3-[1-(2,3-dichlorophenyl)ethylamino]-N-propylpropanamide
CID 103778315
2-cyano-3-(furan-3-yl)-3-oxo-N-propylpropanamide
CID 60501413
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357
2-cyano-3-(5-ethylfuran-2-yl)-3-oxo-N-propylpropanamide
CID 60501121
N'-(2,6-dichlorophenyl)-N-propylpropanediamide
CID 108940761
(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
CID 59791554
2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502
2-[(2,6-dichlorophenyl)methylideneamino]oxy-N-propylacetamide
CID 57192756

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide?
The IUPAC name of 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide (CID 91538528) is 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide.
What is the SMILES notation for 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide?
The canonical SMILES for 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide is CCCNC(=O)C(C#N)/N=N/c1cccc(Cl)c1I.
What is the InChIKey of 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide?
The InChIKey is KWXFXYAAYYAHEI-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H12ClIN4O/c1-2-6-16-12(19)10(7-15)18-17-9-5-3-4-8(13)11(9)14/h3-5,10H,2,6H2,1H3,(H,16,19)/b18-17+.
What are the key properties of 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide?
2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide has a molecular weight of 390.61 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-iodophenyl)diazenyl]-2-cyano-N-propylacetamide is sourced from PubChem (CID 91538528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).