(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide

C16H17ClN2O2 — CID 98510073

IUPAC(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide
SMILESC/C(=C\C(=O)[C@@H](C#N)C(=O)NC(C)C)c1ccccc1Cl
InChIInChI=1S/C16H17ClN2O2/c1-10(2)19-16(21)13(9-18)15(20)8-11(3)12-6-4-5-7-14(12)17/h4-8,10,13H,1-3H3,(H,19,21)/b11-8+/t13-/m1/s1
InChIKeyPDGJTVBEWOVCLS-RUNBWSAHSA-N
MW304.78 g/mol
LogP2.98
Rot. Bonds5

About (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide

(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide (PubChem CID 98510073) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide.

Molecular Properties

Compound Name(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide
PubChem CID98510073
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide
SMILESC/C(=C\C(=O)[C@@H](C#N)C(=O)NC(C)C)c1ccccc1Cl
InChIInChI=1S/C16H17ClN2O2/c1-10(2)19-16(21)13(9-18)15(20)8-11(3)12-6-4-5-7-14(12)17/h4-8,10,13H,1-3H3,(H,19,21)/b11-8+/t13-/m1/s1
InChIKeyPDGJTVBEWOVCLS-RUNBWSAHSA-N
XLogP2.98
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
CID 14711664
2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide
CID 132967837
3-(2-chlorophenyl)but-2-enenitrile
CID 76913812
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
2-(3-chloro-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 113277246
2-(2,6-dichloroanilino)-N-propan-2-ylpropanamide
CID 65499751
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 81378852
N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
CID 24808388

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide?
The IUPAC name of (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide (CID 98510073) is (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide.
What is the SMILES notation for (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide?
The canonical SMILES for (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide is C/C(=C\C(=O)[C@@H](C#N)C(=O)NC(C)C)c1ccccc1Cl.
What is the InChIKey of (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide?
The InChIKey is PDGJTVBEWOVCLS-RUNBWSAHSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(2)19-16(21)13(9-18)15(20)8-11(3)12-6-4-5-7-14(12)17/h4-8,10,13H,1-3H3,(H,19,21)/b11-8+/t13-/m1/s1.
What are the key properties of (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide?
(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide has a molecular weight of 304.78 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide is sourced from PubChem (CID 98510073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).