(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

C12H9F3N2O5 — CID 39116534

IUPAC(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N2O5/c1-6(4-10(18)19)11(20)16-8-3-2-7(12(13,14)15)5-9(8)17(21)22/h2-5H,1H3,(H,16,20)(H,18,19)/b6-4-
InChIKeyDOGRSBNCFRAUBA-XQRVVYSFSA-N
MW318.21 g/mol
LogP2.58
Rot. Bonds4

About (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 39116534) has the molecular formula C12H9F3N2O5 and a molecular weight of 318.21 g/mol. Its IUPAC name is (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID39116534
Molecular FormulaC12H9F3N2O5
Molecular Weight318.21 g/mol
Exact Mass318.05
IUPAC Name(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N2O5/c1-6(4-10(18)19)11(20)16-8-3-2-7(12(13,14)15)5-9(8)17(21)22/h2-5H,1H3,(H,16,20)(H,18,19)/b6-4-
InChIKeyDOGRSBNCFRAUBA-XQRVVYSFSA-N
XLogP2.58
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.58
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

4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 106111799
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78914569
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (CID 39116534) is (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is DOGRSBNCFRAUBA-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H9F3N2O5/c1-6(4-10(18)19)11(20)16-8-3-2-7(12(13,14)15)5-9(8)17(21)22/h2-5H,1H3,(H,16,20)(H,18,19)/b6-4-.
What are the key properties of (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 318.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39116534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).