(Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid

C12H12N2O5 — CID 11836535

IUPAC(Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(C)c(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-7-5-8(2)12(9(6-7)14(18)19)13-10(15)3-4-11(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)/b4-3-
InChIKeyAIGOSUULOHPKMF-ARJAWSKDSA-N
MW264.24 g/mol
LogP1.79
Rot. Bonds4

About (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid

(Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 11836535) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID11836535
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(C)c(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-7-5-8(2)12(9(6-7)14(18)19)13-10(15)3-4-11(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)/b4-3-
InChIKeyAIGOSUULOHPKMF-ARJAWSKDSA-N
XLogP1.79
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid (CID 11836535) is (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid is Cc1cc(C)c(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is AIGOSUULOHPKMF-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7-5-8(2)12(9(6-7)14(18)19)13-10(15)3-4-11(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)/b4-3-.
What are the key properties of (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid?
(Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 264.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,4-dimethyl-6-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 11836535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).