(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide

C14H15ClN2O2 — CID 6929529

IUPAC(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)[C@H](C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-14(2,3)12(18)11(8-16)13(19)17-10-6-4-9(15)5-7-10/h4-7,11H,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyOXRYYZVJHFXCNS-NSHDSACASA-N
MW278.74 g/mol
LogP3.03
Rot. Bonds3

About (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide

(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide (PubChem CID 6929529) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
PubChem CID6929529
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)[C@H](C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-14(2,3)12(18)11(8-16)13(19)17-10-6-4-9(15)5-7-10/h4-7,11H,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyOXRYYZVJHFXCNS-NSHDSACASA-N
XLogP3.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide
CID 54133519
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
CID 54399848
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide
CID 54542858
(Z,2S)-5-(4-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 98548775
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide (CID 6929529) is (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide is CC(C)(C)C(=O)[C@H](C#N)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide?
The InChIKey is OXRYYZVJHFXCNS-NSHDSACASA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(2,3)12(18)11(8-16)13(19)17-10-6-4-9(15)5-7-10/h4-7,11H,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide?
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide has a molecular weight of 278.74 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 6929529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).