(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid

C13H13ClN2O4 — CID 60940815

IUPAC(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)c1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C13H13ClN2O4/c1-16(2)13(20)8-3-4-9(14)10(7-8)15-11(17)5-6-12(18)19/h3-7H,1-2H3,(H,15,17)(H,18,19)/b6-5+
InChIKeyGHBJESWRSPODKC-AATRIKPKSA-N
MW296.71 g/mol
LogP1.62
Rot. Bonds4

About (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 60940815) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID60940815
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)c1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C13H13ClN2O4/c1-16(2)13(20)8-3-4-9(14)10(7-8)15-11(17)5-6-12(18)19/h3-7H,1-2H3,(H,15,17)(H,18,19)/b6-5+
InChIKeyGHBJESWRSPODKC-AATRIKPKSA-N
XLogP1.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide
CID 112727335
5-[2-chloro-5-(dimethylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60940816
3-[(2-amino-2-methylpropanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 61265397
4-chloro-N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43697266
3-[(4-acetamidobenzoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 38957858
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 43696142
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 79011608
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 38956363
(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
CID 60942059
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
3-[[2-(tert-butylamino)acetyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 78954083

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (CID 60940815) is (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is CN(C)C(=O)c1ccc(Cl)c(NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is GHBJESWRSPODKC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-16(2)13(20)8-3-4-9(14)10(7-8)15-11(17)5-6-12(18)19/h3-7H,1-2H3,(H,15,17)(H,18,19)/b6-5+.
What are the key properties of (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 296.71 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).