[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate

C16H15NO7 — CID 59407350

IUPAC[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(CO[N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C16H15NO7/c1-22-15-8-13(5-6-14(15)18)16(19)23-9-11-3-2-4-12(7-11)10-24-17(20)21/h2-8,18H,9-10H2,1H3
InChIKeyCMNLSXSDVDDZJP-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.47
Rot. Bonds7

About [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate

[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 59407350) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID59407350
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Name[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(CO[N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C16H15NO7/c1-22-15-8-13(5-6-14(15)18)16(19)23-9-11-3-2-4-12(7-11)10-24-17(20)21/h2-8,18H,9-10H2,1H3
InChIKeyCMNLSXSDVDDZJP-UHFFFAOYSA-N
XLogP2.47
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate (CID 59407350) is [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OCc2cccc(CO[N+](=O)[O-])c2)ccc1O.
What is the InChIKey of [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is CMNLSXSDVDDZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-22-15-8-13(5-6-14(15)18)16(19)23-9-11-3-2-4-12(7-11)10-24-17(20)21/h2-8,18H,9-10H2,1H3.
What are the key properties of [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate?
[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 333.30 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 59407350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).