5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol

C16H17N3O5 — CID 135828528

IUPAC5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/C[C@H](O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C16H17N3O5/c1-10-16(22)14(12(9-20)6-18-10)7-17-8-15(21)11-2-4-13(5-3-11)19(23)24/h2-7,15,20-22H,8-9H2,1H3/b17-7+/t15-/m0/s1
InChIKeySNZAYSDAHUMJKB-NAPSYAPSSA-N
MW331.33 g/mol
LogP1.65
Rot. Bonds6

About 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol

5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol (PubChem CID 135828528) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
PubChem CID135828528
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/C[C@H](O)c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C16H17N3O5/c1-10-16(22)14(12(9-20)6-18-10)7-17-8-15(21)11-2-4-13(5-3-11)19(23)24/h2-7,15,20-22H,8-9H2,1H3/b17-7+/t15-/m0/s1
InChIKeySNZAYSDAHUMJKB-NAPSYAPSSA-N
XLogP1.65
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
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

5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 136703461
4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
CID 135828759
5-(hydroxymethyl)-2-methyl-4-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828888
N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3985316
4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828836
[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135828857
2-[(4-nitrophenyl)methylideneamino]-1-phenylethanol
CID 5252818
5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
CID 135829014
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-(4-phenylphenyl)ethyl]iminomethyl]pyridin-3-ol
CID 135828878
5-(hydroxymethyl)-4-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828702
5-(hydroxymethyl)-2-methyl-4-(pyridin-2-ylmethyliminomethyl)pyridin-3-ol
CID 135828521

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol (CID 135828528) is 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/C[C@H](O)c2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
The InChIKey is SNZAYSDAHUMJKB-NAPSYAPSSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-16(22)14(12(9-20)6-18-10)7-17-8-15(21)11-2-4-13(5-3-11)19(23)24/h2-7,15,20-22H,8-9H2,1H3/b17-7+/t15-/m0/s1.
What are the key properties of 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol has a molecular weight of 331.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol is sourced from PubChem (CID 135828528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).