4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

C16H14N3O6- — CID 7030237

IUPAC4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C=NNC(=O)[C@H](O)c2ccccc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H15N3O6/c1-25-13-8-10(7-12(15(13)21)19(23)24)9-17-18-16(22)14(20)11-5-3-2-4-6-11/h2-9,14,20-21H,1H3,(H,18,22)/p-1/t14-/m1/s1
InChIKeyJZJLSHHWMYRTCT-CQSZACIVSA-M
MW344.30 g/mol
LogP0.86
Rot. Bonds6

About 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7030237) has the molecular formula C16H14N3O6- and a molecular weight of 344.30 g/mol. Its IUPAC name is 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID7030237
Molecular FormulaC16H14N3O6-
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C=NNC(=O)[C@H](O)c2ccccc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H15N3O6/c1-25-13-8-10(7-12(15(13)21)19(23)24)9-17-18-16(22)14(20)11-5-3-2-4-6-11/h2-9,14,20-21H,1H3,(H,18,22)/p-1/t14-/m1/s1
InChIKeyJZJLSHHWMYRTCT-CQSZACIVSA-M
XLogP0.86
TPSA137.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 136914839
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135533720
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135782039
2-hydroxy-N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3446242
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7930368
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
(2S)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 98531368
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7338908
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8897093

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (CID 7030237) is 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(C=NNC(=O)[C@H](O)c2ccccc2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is JZJLSHHWMYRTCT-CQSZACIVSA-M. The full InChI is InChI=1S/C16H15N3O6/c1-25-13-8-10(7-12(15(13)21)19(23)24)9-17-18-16(22)14(20)11-5-3-2-4-6-11/h2-9,14,20-21H,1H3,(H,18,22)/p-1/t14-/m1/s1.
What are the key properties of 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 344.30 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7030237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).