sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate

C11H7Cl3NNaO3 — CID 134122959

IUPACsodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate
SMILESCc1ccc(NC(=O)/C(Cl)=C(/Cl)C(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C11H8Cl3NO3.Na/c1-5-2-3-6(4-7(5)12)15-10(16)8(13)9(14)11(17)18;/h2-4H,1H3,(H,15,16)(H,17,18);/q;+1/p-1/b9-8-;
InChIKeyPTJMISMHSIIZEN-UOQXYWCXSA-M
MW330.53 g/mol
LogP-0.97
Rot. Bonds3

About sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate

sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate (PubChem CID 134122959) has the molecular formula C11H7Cl3NNaO3 and a molecular weight of 330.53 g/mol. Its IUPAC name is sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate
PubChem CID134122959
Molecular FormulaC11H7Cl3NNaO3
Molecular Weight330.53 g/mol
Exact Mass328.94
IUPAC Namesodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate
SMILESCc1ccc(NC(=O)/C(Cl)=C(/Cl)C(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C11H8Cl3NO3.Na/c1-5-2-3-6(4-7(5)12)15-10(16)8(13)9(14)11(17)18;/h2-4H,1H3,(H,15,16)(H,17,18);/q;+1/p-1/b9-8-;
InChIKeyPTJMISMHSIIZEN-UOQXYWCXSA-M
XLogP-0.97
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.53
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dichloro-N-(3,4-dimethylphenyl)-N'-methylbut-2-enediamide
CID 15592611
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
1-(3-chloro-4-methylphenyl)-3-cyanourea
CID 115571570
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
N'-(3-chloro-4-methylphenyl)-N-(3-methylbutyl)oxamide
CID 2290781
N'-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 7585401
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
N'-(3-chloro-4-methylphenyl)-N-dodecyloxamide
CID 124529536

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate (CID 134122959) is sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate is Cc1ccc(NC(=O)/C(Cl)=C(/Cl)C(=O)[O-])cc1Cl.[Na+].
What is the InChIKey of sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate?
The InChIKey is PTJMISMHSIIZEN-UOQXYWCXSA-M. The full InChI is InChI=1S/C11H8Cl3NO3.Na/c1-5-2-3-6(4-7(5)12)15-10(16)8(13)9(14)11(17)18;/h2-4H,1H3,(H,15,16)(H,17,18);/q;+1/p-1/b9-8-;.
What are the key properties of sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate?
sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate has a molecular weight of 330.53 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2,3-dichloro-4-(3-chloro-4-methylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 134122959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).