(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid

C11H9ClN2O5 — CID 104667808

IUPAC(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H9ClN2O5/c1-6-4-9(14(18)19)7(12)5-8(6)13-10(15)2-3-11(16)17/h2-5H,1H3,(H,13,15)(H,16,17)/b3-2+
InChIKeyTWKLDBQUERZYKZ-NSCUHMNNSA-N
MW284.66 g/mol
LogP2.14
Rot. Bonds4

About (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid

(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 104667808) has the molecular formula C11H9ClN2O5 and a molecular weight of 284.66 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID104667808
Molecular FormulaC11H9ClN2O5
Molecular Weight284.66 g/mol
Exact Mass284.02
IUPAC Name(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H9ClN2O5/c1-6-4-9(14(18)19)7(12)5-8(6)13-10(15)2-3-11(16)17/h2-5H,1H3,(H,13,15)(H,16,17)/b3-2+
InChIKeyTWKLDBQUERZYKZ-NSCUHMNNSA-N
XLogP2.14
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 17102172
N-(5-chloro-2-methyl-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104668375
(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
CID 5356553
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
N-(5-chloro-2-methyl-4-nitrophenyl)-4-iodobenzamide
CID 104668259
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161
N-(5-chloro-2-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 2910019
7-amino-N-(5-chloro-2-methyl-4-nitrophenyl)heptanamide
CID 104668158
4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
CID 7218076
(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
CID 104722413
N-(5-chloro-2-methyl-4-nitrophenyl)-2,4-dimethylbenzamide
CID 3683466

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid (CID 104667808) is (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is TWKLDBQUERZYKZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9ClN2O5/c1-6-4-9(14(18)19)7(12)5-8(6)13-10(15)2-3-11(16)17/h2-5H,1H3,(H,13,15)(H,16,17)/b3-2+.
What are the key properties of (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid?
(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 284.66 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 104667808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).