(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide

C14H12Cl2N2O2 — CID 95352742

IUPAC(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-18-14(20)10(6-17)13(19)9-5-8(9)7-2-3-11(15)12(16)4-7/h2-4,8-10H,5H2,1H3,(H,18,20)/t8-,9-,10+/m1/s1
InChIKeyMHAUSLZDJLRROD-BBBLOLIVSA-N
MW311.17 g/mol
LogP2.55
Rot. Bonds4

About (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide

(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide (PubChem CID 95352742) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide
PubChem CID95352742
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-18-14(20)10(6-17)13(19)9-5-8(9)7-2-3-11(15)12(16)4-7/h2-4,8-10H,5H2,1H3,(H,18,20)/t8-,9-,10+/m1/s1
InChIKeyMHAUSLZDJLRROD-BBBLOLIVSA-N
XLogP2.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide (CID 95352742) is (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide is CNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide?
The InChIKey is MHAUSLZDJLRROD-BBBLOLIVSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-18-14(20)10(6-17)13(19)9-5-8(9)7-2-3-11(15)12(16)4-7/h2-4,8-10H,5H2,1H3,(H,18,20)/t8-,9-,10+/m1/s1.
What are the key properties of (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide?
(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide has a molecular weight of 311.17 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide is sourced from PubChem (CID 95352742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).