N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide

C14H14Cl2N2O2 — CID 139622058

IUPACN-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide
SMILESCC(=CC(=O)NC(C)(C)C#N)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O2/c1-9(6-13(19)18-14(2,3)8-17)20-12-5-4-10(15)7-11(12)16/h4-7H,1-3H3,(H,18,19)
InChIKeyCHMSLIAZRBUBFD-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.69
Rot. Bonds4

About N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide

N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide (PubChem CID 139622058) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide
PubChem CID139622058
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC NameN-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide
SMILESCC(=CC(=O)NC(C)(C)C#N)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O2/c1-9(6-13(19)18-14(2,3)8-17)20-12-5-4-10(15)7-11(12)16/h4-7H,1-3H3,(H,18,19)
InChIKeyCHMSLIAZRBUBFD-UHFFFAOYSA-N
XLogP3.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
2,5-dichloro-N-(2-cyanopropan-2-yl)benzamide
CID 60968665
magnesium;acetic acid;hydride;methyl 2-(2,4-dichlorophenoxy)prop-2-enoate
CID 175139227
N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 11262655
2,4-dichloro-1-(1-chloro-3,3-dimethylpenta-1,4-dien-2-yl)oxybenzene
CID 54326244
(Z)-2-(2,4-dichlorophenoxy)but-2-enedioic acid
CID 11947687
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
CID 82085345
2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 71348334
methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate
CID 5382789
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880884

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide (CID 139622058) is N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide is CC(=CC(=O)NC(C)(C)C#N)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide?
The InChIKey is CHMSLIAZRBUBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-9(6-13(19)18-14(2,3)8-17)20-12-5-4-10(15)7-11(12)16/h4-7H,1-3H3,(H,18,19).
What are the key properties of N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide?
N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide has a molecular weight of 313.18 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide is sourced from PubChem (CID 139622058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).