2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide

C14H12Cl2N2O3 — CID 78895490

IUPAC2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)C2CC2(Cl)Cl)cc1
InChIInChI=1S/C14H12Cl2N2O3/c1-21-9-4-2-8(3-5-9)18-13(20)10(7-17)12(19)11-6-14(11,15)16/h2-5,10-11H,6H2,1H3,(H,18,20)
InChIKeyZURAPOHALNNWFO-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.54
Rot. Bonds5

About 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide

2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide (PubChem CID 78895490) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
PubChem CID78895490
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)C2CC2(Cl)Cl)cc1
InChIInChI=1S/C14H12Cl2N2O3/c1-21-9-4-2-8(3-5-9)18-13(20)10(7-17)12(19)11-6-14(11,15)16/h2-5,10-11H,6H2,1H3,(H,18,20)
InChIKeyZURAPOHALNNWFO-UHFFFAOYSA-N
XLogP2.54
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142107
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
CID 47275544
(2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide
CID 98359261
2-cyano-3-[5-(methoxymethyl)furan-2-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895491
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
(Z,2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-7-phenylhept-6-enamide
CID 98529487
3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide
CID 166183942
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
CID 54399848
2-cyano-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 15168845
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969
2-cyano-N-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 103598020

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide (CID 78895490) is 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide is COc1ccc(NC(=O)C(C#N)C(=O)C2CC2(Cl)Cl)cc1.
What is the InChIKey of 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide?
The InChIKey is ZURAPOHALNNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-21-9-4-2-8(3-5-9)18-13(20)10(7-17)12(19)11-6-14(11,15)16/h2-5,10-11H,6H2,1H3,(H,18,20).
What are the key properties of 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide?
2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide has a molecular weight of 327.17 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 78895490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).