2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate

C11H13N2O4- — CID 7300824

IUPAC2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
SMILESCC[C@@H](CO)/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C11H14N2O4/c1-2-9(7-14)12-6-8-5-10(13(16)17)3-4-11(8)15/h3-6,9,14-15H,2,7H2,1H3/p-1/b12-6+/t9-/m0/s1
InChIKeyRGUNZRKDOFNFNR-DAVUEJTQSA-M
MW237.24 g/mol
LogP0.86
Rot. Bonds5

About 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate

2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate (PubChem CID 7300824) has the molecular formula C11H13N2O4- and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
PubChem CID7300824
Molecular FormulaC11H13N2O4-
Molecular Weight237.24 g/mol
Exact Mass237.09
IUPAC Name2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
SMILESCC[C@@H](CO)/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C11H14N2O4/c1-2-9(7-14)12-6-8-5-10(13(16)17)3-4-11(8)15/h3-6,9,14-15H,2,7H2,1H3/p-1/b12-6+/t9-/m0/s1
InChIKeyRGUNZRKDOFNFNR-DAVUEJTQSA-M
XLogP0.86
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.86
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

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-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
CID 7610190
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
CID 7609060
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
chlorocopper(1+);2-[2-(2-hydroxyethylamino)ethyliminomethyl]-4-nitrophenolate
CID 46838697
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate (CID 7300824) is 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate is CC[C@@H](CO)/N=C/c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate?
The InChIKey is RGUNZRKDOFNFNR-DAVUEJTQSA-M. The full InChI is InChI=1S/C11H14N2O4/c1-2-9(7-14)12-6-8-5-10(13(16)17)3-4-11(8)15/h3-6,9,14-15H,2,7H2,1H3/p-1/b12-6+/t9-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate?
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate has a molecular weight of 237.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7300824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).