(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid

C11H9N3O7 — CID 5356553

IUPAC(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
SMILESCc1c([N+](=O)[O-])cc(NC(=O)/C=C\C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O7/c1-6-8(13(18)19)4-7(5-9(6)14(20)21)12-10(15)2-3-11(16)17/h2-5H,1H3,(H,12,15)(H,16,17)/b3-2-
InChIKeyNVHUSKIIOCPXRK-IHWYPQMZSA-N
MW295.21 g/mol
LogP1.39
Rot. Bonds5

About (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid

(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid (PubChem CID 5356553) has the molecular formula C11H9N3O7 and a molecular weight of 295.21 g/mol. Its IUPAC name is (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
PubChem CID5356553
Molecular FormulaC11H9N3O7
Molecular Weight295.21 g/mol
Exact Mass295.04
IUPAC Name(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
SMILESCc1c([N+](=O)[O-])cc(NC(=O)/C=C\C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O7/c1-6-8(13(18)19)4-7(5-9(6)14(20)21)12-10(15)2-3-11(16)17/h2-5H,1H3,(H,12,15)(H,16,17)/b3-2-
InChIKeyNVHUSKIIOCPXRK-IHWYPQMZSA-N
XLogP1.39
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
CID 104667808
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
CID 5333554
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 4102199
(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
CID 5383911
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
CID 7218076
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
(2E,4E)-N-(4-fluoro-3-nitrophenyl)hexa-2,4-dienamide
CID 26696924

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid (CID 5356553) is (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid is Cc1c([N+](=O)[O-])cc(NC(=O)/C=C\C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is NVHUSKIIOCPXRK-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H9N3O7/c1-6-8(13(18)19)4-7(5-9(6)14(20)21)12-10(15)2-3-11(16)17/h2-5H,1H3,(H,12,15)(H,16,17)/b3-2-.
What are the key properties of (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 295.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5356553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).