benzoic acid;(2-hydroxyphenyl) nitrate

C13H11NO6 — CID 174507477

IUPACbenzoic acid;(2-hydroxyphenyl) nitrate
SMILESO=C(O)c1ccccc1.O=[N+]([O-])Oc1ccccc1O
InChIInChI=1S/C7H6O2.C6H5NO4/c8-7(9)6-4-2-1-3-5-6;8-5-3-1-2-4-6(5)11-7(9)10/h1-5H,(H,8,9);1-4,8H
InChIKeyOUEPKHYGYHQNIN-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.35
Rot. Bonds3

About benzoic acid;(2-hydroxyphenyl) nitrate

benzoic acid;(2-hydroxyphenyl) nitrate (PubChem CID 174507477) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is benzoic acid;(2-hydroxyphenyl) nitrate.

Molecular Properties

Compound Namebenzoic acid;(2-hydroxyphenyl) nitrate
PubChem CID174507477
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Namebenzoic acid;(2-hydroxyphenyl) nitrate
SMILESO=C(O)c1ccccc1.O=[N+]([O-])Oc1ccccc1O
InChIInChI=1S/C7H6O2.C6H5NO4/c8-7(9)6-4-2-1-3-5-6;8-5-3-1-2-4-6(5)11-7(9)10/h1-5H,(H,8,9);1-4,8H
InChIKeyOUEPKHYGYHQNIN-UHFFFAOYSA-N
XLogP2.35
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.35
H-Bond Donors ≤ 52
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

sodium;benzoic acid;nitrate
CID 157126281
(2-nitrooxyphenyl) benzoate
CID 151932386
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
benzoic acid;λ2-plumbane
CID 174927932
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;chromium
CID 139063467
benzoic acid;trihydrate
CID 157398339
Lithium benzoate, 99%
CID 57451198
2,3-dinitrooxybenzoic acid
CID 154141552

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(2-hydroxyphenyl) nitrate?
The IUPAC name of benzoic acid;(2-hydroxyphenyl) nitrate (CID 174507477) is benzoic acid;(2-hydroxyphenyl) nitrate.
What is the SMILES notation for benzoic acid;(2-hydroxyphenyl) nitrate?
The canonical SMILES for benzoic acid;(2-hydroxyphenyl) nitrate is O=C(O)c1ccccc1.O=[N+]([O-])Oc1ccccc1O.
What is the InChIKey of benzoic acid;(2-hydroxyphenyl) nitrate?
The InChIKey is OUEPKHYGYHQNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H5NO4/c8-7(9)6-4-2-1-3-5-6;8-5-3-1-2-4-6(5)11-7(9)10/h1-5H,(H,8,9);1-4,8H.
What are the key properties of benzoic acid;(2-hydroxyphenyl) nitrate?
benzoic acid;(2-hydroxyphenyl) nitrate has a molecular weight of 277.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(2-hydroxyphenyl) nitrate is sourced from PubChem (CID 174507477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).