(2,3-dichlorophenyl) 2-cyano-3-oxobutanoate

C11H7Cl2NO3 — CID 57095461

IUPAC(2,3-dichlorophenyl) 2-cyano-3-oxobutanoate
SMILESCC(=O)C(C#N)C(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C11H7Cl2NO3/c1-6(15)7(5-14)11(16)17-9-4-2-3-8(12)10(9)13/h2-4,7H,1H3
InChIKeyJYKSVZCOCSHWLQ-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.63
Rot. Bonds3

About (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate

(2,3-dichlorophenyl) 2-cyano-3-oxobutanoate (PubChem CID 57095461) has the molecular formula C11H7Cl2NO3 and a molecular weight of 272.09 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 2-cyano-3-oxobutanoate
PubChem CID57095461
Molecular FormulaC11H7Cl2NO3
Molecular Weight272.09 g/mol
Exact Mass270.98
IUPAC Name(2,3-dichlorophenyl) 2-cyano-3-oxobutanoate
SMILESCC(=O)C(C#N)C(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C11H7Cl2NO3/c1-6(15)7(5-14)11(16)17-9-4-2-3-8(12)10(9)13/h2-4,7H,1H3
InChIKeyJYKSVZCOCSHWLQ-UHFFFAOYSA-N
XLogP2.63
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichlorophenyl) 2,2-diphenylacetate
CID 5086798
(2,3-dichlorophenyl) N-methylcarbamate;hydrochloride
CID 141106897
(2,3-dichlorophenyl) 2-bromoacetate
CID 91723900
(2R)-2-(2,3-dichlorophenoxy)propanamide
CID 7372370
(2,3-dichlorophenyl) 2,3-dichlorobenzoate
CID 68641846
(2,3-dichlorophenyl) ethaneperoxoate
CID 87265241
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730781
2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585922
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
CID 91726923
(2,3-dichlorophenyl) 4-ethylbenzoate
CID 91714670

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate?
The IUPAC name of (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate (CID 57095461) is (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate.
What is the SMILES notation for (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate?
The canonical SMILES for (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate is CC(=O)C(C#N)C(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate?
The InChIKey is JYKSVZCOCSHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO3/c1-6(15)7(5-14)11(16)17-9-4-2-3-8(12)10(9)13/h2-4,7H,1H3.
What are the key properties of (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate?
(2,3-dichlorophenyl) 2-cyano-3-oxobutanoate has a molecular weight of 272.09 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 2-cyano-3-oxobutanoate is sourced from PubChem (CID 57095461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).