3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide

C12H11BrClN3O — CID 126828622

IUPAC3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)C(C#N)=Cc1nc(Cl)ccc1Br
InChIInChI=1S/C12H11BrClN3O/c1-2-5-16-12(18)8(7-15)6-10-9(13)3-4-11(14)17-10/h3-4,6H,2,5H2,1H3,(H,16,18)
InChIKeyKNYAAKCKHCDMHK-UHFFFAOYSA-N
MW328.60 g/mol
LogP2.93
Rot. Bonds4

About 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide

3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide (PubChem CID 126828622) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide
PubChem CID126828622
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)C(C#N)=Cc1nc(Cl)ccc1Br
InChIInChI=1S/C12H11BrClN3O/c1-2-5-16-12(18)8(7-15)6-10-9(13)3-4-11(14)17-10/h3-4,6H,2,5H2,1H3,(H,16,18)
InChIKeyKNYAAKCKHCDMHK-UHFFFAOYSA-N
XLogP2.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide (CID 126828622) is 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)C(C#N)=Cc1nc(Cl)ccc1Br.
What is the InChIKey of 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide?
The InChIKey is KNYAAKCKHCDMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-2-5-16-12(18)8(7-15)6-10-9(13)3-4-11(14)17-10/h3-4,6H,2,5H2,1H3,(H,16,18).
What are the key properties of 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide?
3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide has a molecular weight of 328.60 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 126828622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).