methyl 4-nitro-3-(oxan-4-yloxy)benzoate

C13H15NO6 — CID 23204736

IUPACmethyl 4-nitro-3-(oxan-4-yloxy)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OC2CCOCC2)c1
InChIInChI=1S/C13H15NO6/c1-18-13(15)9-2-3-11(14(16)17)12(8-9)20-10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyBREOKBYBROLNCP-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.94
Rot. Bonds4

About methyl 4-nitro-3-(oxan-4-yloxy)benzoate

methyl 4-nitro-3-(oxan-4-yloxy)benzoate (PubChem CID 23204736) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 4-nitro-3-(oxan-4-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-(oxan-4-yloxy)benzoate
PubChem CID23204736
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 4-nitro-3-(oxan-4-yloxy)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OC2CCOCC2)c1
InChIInChI=1S/C13H15NO6/c1-18-13(15)9-2-3-11(14(16)17)12(8-9)20-10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyBREOKBYBROLNCP-UHFFFAOYSA-N
XLogP1.94
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
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

N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
CID 23204582
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
methyl 4-nitro-3-octoxybenzoate
CID 18462171
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate
CID 67170971
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-(oxan-4-yloxy)benzoate?
The IUPAC name of methyl 4-nitro-3-(oxan-4-yloxy)benzoate (CID 23204736) is methyl 4-nitro-3-(oxan-4-yloxy)benzoate.
What is the SMILES notation for methyl 4-nitro-3-(oxan-4-yloxy)benzoate?
The canonical SMILES for methyl 4-nitro-3-(oxan-4-yloxy)benzoate is COC(=O)c1ccc([N+](=O)[O-])c(OC2CCOCC2)c1.
What is the InChIKey of methyl 4-nitro-3-(oxan-4-yloxy)benzoate?
The InChIKey is BREOKBYBROLNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-18-13(15)9-2-3-11(14(16)17)12(8-9)20-10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3.
What are the key properties of methyl 4-nitro-3-(oxan-4-yloxy)benzoate?
methyl 4-nitro-3-(oxan-4-yloxy)benzoate has a molecular weight of 281.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-(oxan-4-yloxy)benzoate is sourced from PubChem (CID 23204736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).