2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one

C14H13NO6 — CID 79871487

IUPAC2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one
SMILESCc1c(COc2coc(CO)cc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO6/c1-9-10(3-2-4-12(9)15(18)19)7-21-14-8-20-11(6-16)5-13(14)17/h2-5,8,16H,6-7H2,1H3
InChIKeyHXTYVCMBYSCVKQ-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.93
Rot. Bonds5

About 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one

2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one (PubChem CID 79871487) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one
PubChem CID79871487
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one
SMILESCc1c(COc2coc(CO)cc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO6/c1-9-10(3-2-4-12(9)15(18)19)7-21-14-8-20-11(6-16)5-13(14)17/h2-5,8,16H,6-7H2,1H3
InChIKeyHXTYVCMBYSCVKQ-UHFFFAOYSA-N
XLogP1.93
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
2-[2-[(2-methyl-3-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891830
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
CID 103844529
3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336186
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-2-carboxylic acid
CID 61380157
1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
CID 43509189
[2-chloro-6-[(2-methyl-3-nitrophenyl)methoxy]phenyl]methanamine
CID 114318299
5-methoxy-2-[(5-methyl-2-nitrophenoxy)methyl]pyran-4-one
CID 154750072
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-4-carboxylic acid
CID 81439548
1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
CID 43509493
[2-[(2-fluoro-3-nitrophenyl)methoxy]-5-methylphenyl]methanol
CID 107349865

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one (CID 79871487) is 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one is Cc1c(COc2coc(CO)cc2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one?
The InChIKey is HXTYVCMBYSCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-9-10(3-2-4-12(9)15(18)19)7-21-14-8-20-11(6-16)5-13(14)17/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one?
2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one has a molecular weight of 291.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 79871487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).