(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid

C16H12N4O7 — CID 5333554

IUPAC(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O7/c21-15(7-8-16(22)23)18-11-3-1-10(2-4-11)17-13-6-5-12(19(24)25)9-14(13)20(26)27/h1-9,17H,(H,18,21)(H,22,23)/b8-7-
InChIKeyCINWJNUJCYISJS-FPLPWBNLSA-N
MW372.29 g/mol
LogP2.83
Rot. Bonds7

About (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid (PubChem CID 5333554) has the molecular formula C16H12N4O7 and a molecular weight of 372.29 g/mol. Its IUPAC name is (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
PubChem CID5333554
Molecular FormulaC16H12N4O7
Molecular Weight372.29 g/mol
Exact Mass372.07
IUPAC Name(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O7/c21-15(7-8-16(22)23)18-11-3-1-10(2-4-11)17-13-6-5-12(19(24)25)9-14(13)20(26)27/h1-9,17H,(H,18,21)(H,22,23)/b8-7-
InChIKeyCINWJNUJCYISJS-FPLPWBNLSA-N
XLogP2.83
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2,4-dinitroanilino)benzaldehyde
CID 6917279
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
CID 17233528
(2,4-dinitrophenyl)carbamic acid
CID 154114547
(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786149
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
CID 5356553
(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786080
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid (CID 5333554) is (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid?
The InChIKey is CINWJNUJCYISJS-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H12N4O7/c21-15(7-8-16(22)23)18-11-3-1-10(2-4-11)17-13-6-5-12(19(24)25)9-14(13)20(26)27/h1-9,17H,(H,18,21)(H,22,23)/b8-7-.
What are the key properties of (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid has a molecular weight of 372.29 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5333554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).