(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide

C12H13Cl2NO — CID 67695534

IUPAC(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
SMILESC=CC[C@](C)(C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-3-6-12(2,11(15)16)8-4-5-9(13)10(14)7-8/h3-5,7H,1,6H2,2H3,(H2,15,16)/t12-/m0/s1
InChIKeyFPJCNTOUHIQZEM-LBPRGKRZSA-N
MW258.15 g/mol
LogP3.31
Rot. Bonds4

About (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide

(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide (PubChem CID 67695534) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
PubChem CID67695534
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
SMILESC=CC[C@](C)(C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-3-6-12(2,11(15)16)8-4-5-9(13)10(14)7-8/h3-5,7H,1,6H2,2H3,(H2,15,16)/t12-/m0/s1
InChIKeyFPJCNTOUHIQZEM-LBPRGKRZSA-N
XLogP3.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392
methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 162063253
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 58696265
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
CID 23117604
tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
CID 69495952
(2S)-2-amino-2-(3,4-dichlorophenyl)propanoic acid;hydrochloride
CID 68715954
2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide
CID 57234312
[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid
CID 69496041
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
CID 91530799
2-(3,4-dichlorophenyl)-2-methylpropanoate
CID 51664096
N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate
CID 23117629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide (CID 67695534) is (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide is C=CC[C@](C)(C(N)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide?
The InChIKey is FPJCNTOUHIQZEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-3-6-12(2,11(15)16)8-4-5-9(13)10(14)7-8/h3-5,7H,1,6H2,2H3,(H2,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide?
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide has a molecular weight of 258.15 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide is sourced from PubChem (CID 67695534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).