2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate

C14H17N2O5- — CID 7608833

IUPAC2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
SMILESCOC(=O)[C@@H](CC(C)C)/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)6-12(14(18)21-3)15-8-10-7-11(16(19)20)4-5-13(10)17/h4-5,7-9,12,17H,6H2,1-3H3/p-1/b15-8+/t12-/m1/s1
InChIKeyBQXMMZHGHVOWTB-AZZDOICSSA-M
MW293.30 g/mol
LogP1.67
Rot. Bonds6

About 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate

2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate (PubChem CID 7608833) has the molecular formula C14H17N2O5- and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
PubChem CID7608833
Molecular FormulaC14H17N2O5-
Molecular Weight293.30 g/mol
Exact Mass293.11
IUPAC Name2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
SMILESCOC(=O)[C@@H](CC(C)C)/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)6-12(14(18)21-3)15-8-10-7-11(16(19)20)4-5-13(10)17/h4-5,7-9,12,17H,6H2,1-3H3/p-1/b15-8+/t12-/m1/s1
InChIKeyBQXMMZHGHVOWTB-AZZDOICSSA-M
XLogP1.67
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
CID 7609060
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
CID 7610190
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 6998834
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate
CID 102018768
2-[(Z)-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7311322

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate (CID 7608833) is 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate is COC(=O)[C@@H](CC(C)C)/N=C/c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate?
The InChIKey is BQXMMZHGHVOWTB-AZZDOICSSA-M. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)6-12(14(18)21-3)15-8-10-7-11(16(19)20)4-5-13(10)17/h4-5,7-9,12,17H,6H2,1-3H3/p-1/b15-8+/t12-/m1/s1.
What are the key properties of 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate?
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate has a molecular weight of 293.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7608833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).