2-(benzyliminomethyl)-4-nitrophenolate

C14H11N2O3- — CID 2185214

IUPAC2-(benzyliminomethyl)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccc2)c1
InChIInChI=1S/C14H12N2O3/c17-14-7-6-13(16(18)19)8-12(14)10-15-9-11-4-2-1-3-5-11/h1-8,10,17H,9H2/p-1/b15-10+
InChIKeySTZBQLAYJVTDNW-XNTDXEJSSA-M
MW255.25 g/mol
LogP2.29
Rot. Bonds4

About 2-(benzyliminomethyl)-4-nitrophenolate

2-(benzyliminomethyl)-4-nitrophenolate (PubChem CID 2185214) has the molecular formula C14H11N2O3- and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(benzyliminomethyl)-4-nitrophenolate.

Molecular Properties

Compound Name2-(benzyliminomethyl)-4-nitrophenolate
PubChem CID2185214
Molecular FormulaC14H11N2O3-
Molecular Weight255.25 g/mol
Exact Mass255.08
IUPAC Name2-(benzyliminomethyl)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccc2)c1
InChIInChI=1S/C14H12N2O3/c17-14-7-6-13(16(18)19)8-12(14)10-15-9-11-4-2-1-3-5-11/h1-8,10,17H,9H2/p-1/b15-10+
InChIKeySTZBQLAYJVTDNW-XNTDXEJSSA-M
XLogP2.29
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762
2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate
CID 7302313
chlorocopper(1+);2-[2-(2-hydroxyethylamino)ethyliminomethyl]-4-nitrophenolate
CID 46838697
4-nitro-2-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7311295
2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
CID 7666580

Frequently Asked Questions

What is the IUPAC name of 2-(benzyliminomethyl)-4-nitrophenolate?
The IUPAC name of 2-(benzyliminomethyl)-4-nitrophenolate (CID 2185214) is 2-(benzyliminomethyl)-4-nitrophenolate.
What is the SMILES notation for 2-(benzyliminomethyl)-4-nitrophenolate?
The canonical SMILES for 2-(benzyliminomethyl)-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccc2)c1.
What is the InChIKey of 2-(benzyliminomethyl)-4-nitrophenolate?
The InChIKey is STZBQLAYJVTDNW-XNTDXEJSSA-M. The full InChI is InChI=1S/C14H12N2O3/c17-14-7-6-13(16(18)19)8-12(14)10-15-9-11-4-2-1-3-5-11/h1-8,10,17H,9H2/p-1/b15-10+.
What are the key properties of 2-(benzyliminomethyl)-4-nitrophenolate?
2-(benzyliminomethyl)-4-nitrophenolate has a molecular weight of 255.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyliminomethyl)-4-nitrophenolate is sourced from PubChem (CID 2185214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).