[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol

C14H19NO5 — CID 116522270

IUPAC[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol
SMILESCC1(C)CCC(COc2ccc(CO)cc2[N+](=O)[O-])O1
InChIInChI=1S/C14H19NO5/c1-14(2)6-5-11(20-14)9-19-13-4-3-10(8-16)7-12(13)15(17)18/h3-4,7,11,16H,5-6,8-9H2,1-2H3
InChIKeyFGQUQEYTEOJFLR-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.42
Rot. Bonds5

About [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol

[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol (PubChem CID 116522270) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol
PubChem CID116522270
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol
SMILESCC1(C)CCC(COc2ccc(CO)cc2[N+](=O)[O-])O1
InChIInChI=1S/C14H19NO5/c1-14(2)6-5-11(20-14)9-19-13-4-3-10(8-16)7-12(13)15(17)18/h3-4,7,11,16H,5-6,8-9H2,1-2H3
InChIKeyFGQUQEYTEOJFLR-UHFFFAOYSA-N
XLogP2.42
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane
CID 116525449
[2-[(5,5-dimethyloxolan-2-yl)methoxy]-4-methoxyphenyl]methanol
CID 116522289
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
CID 43137779
[4-[(4-fluoro-2-methylphenyl)methoxy]-3-nitrophenyl]methanol
CID 114346258
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686630
[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrophenyl]methanol
CID 66190732
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
CID 116521820
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorobenzenesulfonamide
CID 116522475
2-[4-(hydroxymethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60884404

Frequently Asked Questions

What is the IUPAC name of [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol?
The IUPAC name of [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol (CID 116522270) is [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol is CC1(C)CCC(COc2ccc(CO)cc2[N+](=O)[O-])O1.
What is the InChIKey of [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol?
The InChIKey is FGQUQEYTEOJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2)6-5-11(20-14)9-19-13-4-3-10(8-16)7-12(13)15(17)18/h3-4,7,11,16H,5-6,8-9H2,1-2H3.
What are the key properties of [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol?
[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol has a molecular weight of 281.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-nitrophenyl]methanol is sourced from PubChem (CID 116522270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).