[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate

C15H13NO6 — CID 144902850

IUPAC[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO6/c1-20-14-8-3-2-7-13(14)15(17)22-12-6-4-5-11(9-12)10-21-16(18)19/h2-9H,10H2,1H3
InChIKeySPQPTFRKBSTREP-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.62
Rot. Bonds6

About [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate

[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate (PubChem CID 144902850) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
PubChem CID144902850
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO6/c1-20-14-8-3-2-7-13(14)15(17)22-12-6-4-5-11(9-12)10-21-16(18)19/h2-9H,10H2,1H3
InChIKeySPQPTFRKBSTREP-UHFFFAOYSA-N
XLogP2.62
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.62
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 11266534
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993
[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
CID 59407350
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate
CID 144599854
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
CID 25134102
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate
CID 122461915

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate (CID 144902850) is [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate?
The InChIKey is SPQPTFRKBSTREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-20-14-8-3-2-7-13(14)15(17)22-12-6-4-5-11(9-12)10-21-16(18)19/h2-9H,10H2,1H3.
What are the key properties of [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate?
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate has a molecular weight of 303.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 2-methoxybenzoate is sourced from PubChem (CID 144902850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).