4-nitro-2-(quinolin-8-yliminomethyl)phenolate

C16H10N3O3- — CID 2223529

IUPAC4-nitro-2-(quinolin-8-yliminomethyl)phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc3cccnc23)c1
InChIInChI=1S/C16H11N3O3/c20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h1-10,20H/p-1/b18-10+
InChIKeyHTTIIADQECIAKC-VCHYOVAHSA-M
MW292.27 g/mol
LogP2.97
Rot. Bonds3

About 4-nitro-2-(quinolin-8-yliminomethyl)phenolate

4-nitro-2-(quinolin-8-yliminomethyl)phenolate (PubChem CID 2223529) has the molecular formula C16H10N3O3- and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-nitro-2-(quinolin-8-yliminomethyl)phenolate.

Molecular Properties

Compound Name4-nitro-2-(quinolin-8-yliminomethyl)phenolate
PubChem CID2223529
Molecular FormulaC16H10N3O3-
Molecular Weight292.27 g/mol
Exact Mass292.07
IUPAC Name4-nitro-2-(quinolin-8-yliminomethyl)phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc3cccnc23)c1
InChIInChI=1S/C16H11N3O3/c20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h1-10,20H/p-1/b18-10+
InChIKeyHTTIIADQECIAKC-VCHYOVAHSA-M
XLogP2.97
TPSA91.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
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-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate
CID 7072618
bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
CID 139187974
2-hydroxy-5-methyl-3-(quinolin-8-yliminomethyl)benzaldehyde
CID 136675336
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
2-(quinolin-8-yliminomethyl)benzene-1,4-diol
CID 136851567
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
6,8-dinitroquinoline
CID 11106850
4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate
CID 139178147
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
5-bromo-2-(quinolin-8-yliminomethyl)phenol
CID 137082979

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(quinolin-8-yliminomethyl)phenolate?
The IUPAC name of 4-nitro-2-(quinolin-8-yliminomethyl)phenolate (CID 2223529) is 4-nitro-2-(quinolin-8-yliminomethyl)phenolate.
What is the SMILES notation for 4-nitro-2-(quinolin-8-yliminomethyl)phenolate?
The canonical SMILES for 4-nitro-2-(quinolin-8-yliminomethyl)phenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc3cccnc23)c1.
What is the InChIKey of 4-nitro-2-(quinolin-8-yliminomethyl)phenolate?
The InChIKey is HTTIIADQECIAKC-VCHYOVAHSA-M. The full InChI is InChI=1S/C16H11N3O3/c20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h1-10,20H/p-1/b18-10+.
What are the key properties of 4-nitro-2-(quinolin-8-yliminomethyl)phenolate?
4-nitro-2-(quinolin-8-yliminomethyl)phenolate has a molecular weight of 292.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(quinolin-8-yliminomethyl)phenolate is sourced from PubChem (CID 2223529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).