4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate

C18H18N3O3- — CID 7568863

IUPAC4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C18H19N3O3/c22-18-9-8-17(21(23)24)12-14(18)13-19-15-4-6-16(7-5-15)20-10-2-1-3-11-20/h4-9,12-13,22H,1-3,10-11H2/p-1/b19-13+
InChIKeyZCECQSRPLJFOOF-CPNJWEJPSA-M
MW324.36 g/mol
LogP3.41
Rot. Bonds4

About 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate

4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate (PubChem CID 7568863) has the molecular formula C18H18N3O3- and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
PubChem CID7568863
Molecular FormulaC18H18N3O3-
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C18H19N3O3/c22-18-9-8-17(21(23)24)12-14(18)13-19-15-4-6-16(7-5-15)20-10-2-1-3-11-20/h4-9,12-13,22H,1-3,10-11H2/p-1/b19-13+
InChIKeyZCECQSRPLJFOOF-CPNJWEJPSA-M
XLogP3.41
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate
CID 7666863
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 126259029
N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
CID 94849818
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline
CID 15996017
N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
CID 94849805

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate (CID 7568863) is 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate?
The InChIKey is ZCECQSRPLJFOOF-CPNJWEJPSA-M. The full InChI is InChI=1S/C18H19N3O3/c22-18-9-8-17(21(23)24)12-14(18)13-19-15-4-6-16(7-5-15)20-10-2-1-3-11-20/h4-9,12-13,22H,1-3,10-11H2/p-1/b19-13+.
What are the key properties of 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate?
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate has a molecular weight of 324.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate is sourced from PubChem (CID 7568863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).