(2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide

C14H11BrN4O2 — CID 98242996

IUPAC(2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1cn(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H11BrN4O2/c1-17-14(21)11(6-16)13(20)12-7-19(8-18-12)10-4-2-9(15)3-5-10/h2-5,7-8,11H,1H3,(H,17,21)/t11-/m1/s1
InChIKeyWJIFKGIGTSPKJW-LLVKDONJSA-N
MW347.17 g/mol
LogP1.70
Rot. Bonds4

About (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide

(2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide (PubChem CID 98242996) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
PubChem CID98242996
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name(2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1cn(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H11BrN4O2/c1-17-14(21)11(6-16)13(20)12-7-19(8-18-12)10-4-2-9(15)3-5-10/h2-5,7-8,11H,1H3,(H,17,21)/t11-/m1/s1
InChIKeyWJIFKGIGTSPKJW-LLVKDONJSA-N
XLogP1.70
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The IUPAC name of (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide (CID 98242996) is (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The canonical SMILES for (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide is CNC(=O)[C@H](C#N)C(=O)c1cn(-c2ccc(Br)cc2)cn1.
What is the InChIKey of (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The InChIKey is WJIFKGIGTSPKJW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-17-14(21)11(6-16)13(20)12-7-19(8-18-12)10-4-2-9(15)3-5-10/h2-5,7-8,11H,1H3,(H,17,21)/t11-/m1/s1.
What are the key properties of (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
(2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide has a molecular weight of 347.17 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-(4-bromophenyl)imidazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98242996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).