4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate

C18H18N3O4- — CID 3383054

IUPAC4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCC(C)(C)c1ccc(C(=O)NN=Cc2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4/c1-18(2,3)14-7-5-13(6-8-14)17(23)20-19-11-12-4-9-16(22)15(10-12)21(24)25/h4-11,22H,1-3H3,(H,20,23)/p-1
InChIKeyYPRCPBOGFULMHE-UHFFFAOYSA-M
MW340.36 g/mol
LogP2.73
Rot. Bonds4

About 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate

4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate (PubChem CID 3383054) has the molecular formula C18H18N3O4- and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate
PubChem CID3383054
Molecular FormulaC18H18N3O4-
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCC(C)(C)c1ccc(C(=O)NN=Cc2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4/c1-18(2,3)14-7-5-13(6-8-14)17(23)20-19-11-12-4-9-16(22)15(10-12)21(24)25/h4-11,22H,1-3H3,(H,20,23)/p-1
InChIKeyYPRCPBOGFULMHE-UHFFFAOYSA-M
XLogP2.73
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

4-tert-butyl-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9259568
4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7032585
4-amino-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136789360
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
4-ethyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135673739
4-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 8897399
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7894601
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 135577282
4-chloro-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]benzamide
CID 51712109

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate (CID 3383054) is 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate is CC(C)(C)c1ccc(C(=O)NN=Cc2ccc([O-])c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate?
The InChIKey is YPRCPBOGFULMHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O4/c1-18(2,3)14-7-5-13(6-8-14)17(23)20-19-11-12-4-9-16(22)15(10-12)21(24)25/h4-11,22H,1-3H3,(H,20,23)/p-1.
What are the key properties of 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate?
4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate has a molecular weight of 340.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 3383054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).