4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate

C17H17N2O3- — CID 7606188

IUPAC4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
SMILESC[C@H](CCc1ccccc1)/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C17H18N2O3/c1-13(7-8-14-5-3-2-4-6-14)18-12-15-11-16(19(21)22)9-10-17(15)20/h2-6,9-13,20H,7-8H2,1H3/p-1/b18-12+/t13-/m1/s1
InChIKeyWFBQPYSKLGBAAL-RNEAKCBISA-M
MW297.33 g/mol
LogP3.11
Rot. Bonds6

About 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate

4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate (PubChem CID 7606188) has the molecular formula C17H17N2O3- and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
PubChem CID7606188
Molecular FormulaC17H17N2O3-
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
SMILESC[C@H](CCc1ccccc1)/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C17H18N2O3/c1-13(7-8-14-5-3-2-4-6-14)18-12-15-11-16(19(21)22)9-10-17(15)20/h2-6,9-13,20H,7-8H2,1H3/p-1/b18-12+/t13-/m1/s1
InChIKeyWFBQPYSKLGBAAL-RNEAKCBISA-M
XLogP3.11
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.11
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-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
CID 7610190
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
CID 7608833
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
CID 7609060
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate (CID 7606188) is 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate is C[C@H](CCc1ccccc1)/N=C/c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate?
The InChIKey is WFBQPYSKLGBAAL-RNEAKCBISA-M. The full InChI is InChI=1S/C17H18N2O3/c1-13(7-8-14-5-3-2-4-6-14)18-12-15-11-16(19(21)22)9-10-17(15)20/h2-6,9-13,20H,7-8H2,1H3/p-1/b18-12+/t13-/m1/s1.
What are the key properties of 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate?
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate has a molecular weight of 297.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate is sourced from PubChem (CID 7606188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).