4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid

C18H17N3O5 — CID 4135118

IUPAC4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
SMILESCc1cc(C(=O)NN=C(CCC(=O)O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c1-12-11-14(7-9-16(12)21(25)26)18(24)20-19-15(8-10-17(22)23)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyCCIJKOSAUPZXMF-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.90
Rot. Bonds7

About 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid

4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 4135118) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
PubChem CID4135118
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
SMILESCc1cc(C(=O)NN=C(CCC(=O)O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c1-12-11-14(7-9-16(12)21(25)26)18(24)20-19-15(8-10-17(22)23)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyCCIJKOSAUPZXMF-UHFFFAOYSA-N
XLogP2.90
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3-methyl-4-nitro-N-(1-phenylpentylideneamino)benzamide
CID 5201298
3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 3726967
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
CID 5109647
N-[(E)-1-(3-aminophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 19685688
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 3285738
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135607544
4-methyl-N-[(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 4183626
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[1-(4-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4667639
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid (CID 4135118) is 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid is Cc1cc(C(=O)NN=C(CCC(=O)O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is CCIJKOSAUPZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12-11-14(7-9-16(12)21(25)26)18(24)20-19-15(8-10-17(22)23)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 4135118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).