4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

C17H17N3O3 — CID 5411260

IUPAC4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17N3O3/c1-12-2-8-15(9-3-12)18-11-16(21)20-19-10-13-4-6-14(7-5-13)17(22)23/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyCHWGXLXOPNVABR-VXLYETTFSA-N
MW311.34 g/mol
LogP2.26
Rot. Bonds6

About 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 5411260) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID5411260
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17N3O3/c1-12-2-8-15(9-3-12)18-11-16(21)20-19-10-13-4-6-14(7-5-13)17(22)23/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyCHWGXLXOPNVABR-VXLYETTFSA-N
XLogP2.26
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (CID 5411260) is 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is CHWGXLXOPNVABR-VXLYETTFSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-2-8-15(9-3-12)18-11-16(21)20-19-10-13-4-6-14(7-5-13)17(22)23/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)/b19-10+.
What are the key properties of 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 5411260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).