2-[(3-methyl-2-nitrophenyl)methoxy]oxane

C13H17NO4 — CID 11622955

IUPAC2-[(3-methyl-2-nitrophenyl)methoxy]oxane
SMILESCc1cccc(COC2CCCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-10-5-4-6-11(13(10)14(15)16)9-18-12-7-2-3-8-17-12/h4-6,12H,2-3,7-9H2,1H3
InChIKeyLFQBCNIYYIVGHP-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.95
Rot. Bonds4

About 2-[(3-methyl-2-nitrophenyl)methoxy]oxane

2-[(3-methyl-2-nitrophenyl)methoxy]oxane (PubChem CID 11622955) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(3-methyl-2-nitrophenyl)methoxy]oxane.

Molecular Properties

Compound Name2-[(3-methyl-2-nitrophenyl)methoxy]oxane
PubChem CID11622955
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(3-methyl-2-nitrophenyl)methoxy]oxane
SMILESCc1cccc(COC2CCCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-10-5-4-6-11(13(10)14(15)16)9-18-12-7-2-3-8-17-12/h4-6,12H,2-3,7-9H2,1H3
InChIKeyLFQBCNIYYIVGHP-UHFFFAOYSA-N
XLogP2.95
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-nitrophenyl)methoxy]oxane
CID 10955574
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
3-(oxan-2-yloxymethyl)thiophene-2-carbonitrile
CID 148635999
(3,5-dimethylphenyl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102529916

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-nitrophenyl)methoxy]oxane?
The IUPAC name of 2-[(3-methyl-2-nitrophenyl)methoxy]oxane (CID 11622955) is 2-[(3-methyl-2-nitrophenyl)methoxy]oxane.
What is the SMILES notation for 2-[(3-methyl-2-nitrophenyl)methoxy]oxane?
The canonical SMILES for 2-[(3-methyl-2-nitrophenyl)methoxy]oxane is Cc1cccc(COC2CCCCO2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-2-nitrophenyl)methoxy]oxane?
The InChIKey is LFQBCNIYYIVGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10-5-4-6-11(13(10)14(15)16)9-18-12-7-2-3-8-17-12/h4-6,12H,2-3,7-9H2,1H3.
What are the key properties of 2-[(3-methyl-2-nitrophenyl)methoxy]oxane?
2-[(3-methyl-2-nitrophenyl)methoxy]oxane has a molecular weight of 251.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-nitrophenyl)methoxy]oxane is sourced from PubChem (CID 11622955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).