(2-formylphenyl) nitrate;methanol

C8H9NO5 — CID 175529828

IUPAC(2-formylphenyl) nitrate;methanol
SMILESCO.O=Cc1ccccc1O[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.CH4O/c9-5-6-3-1-2-4-7(6)12-8(10)11;1-2/h1-5H;2H,1H3
InChIKeyZPYWMGFMFGTRJC-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.68
Rot. Bonds3

About (2-formylphenyl) nitrate;methanol

(2-formylphenyl) nitrate;methanol (PubChem CID 175529828) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (2-formylphenyl) nitrate;methanol.

Molecular Properties

Compound Name(2-formylphenyl) nitrate;methanol
PubChem CID175529828
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(2-formylphenyl) nitrate;methanol
SMILESCO.O=Cc1ccccc1O[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.CH4O/c9-5-6-3-1-2-4-7(6)12-8(10)11;1-2/h1-5H;2H,1H3
InChIKeyZPYWMGFMFGTRJC-UHFFFAOYSA-N
XLogP0.68
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-formylphenyl) nitrate
CID 174612607
ethanol;2-nitrobenzaldehyde
CID 175129011
(2-nitrooxyphenyl) benzoate
CID 151932386
(2-chlorophenyl) nitrate
CID 141071843
2-methylperoxybenzaldehyde
CID 23505479
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891
ethane;2-nitrobenzaldehyde
CID 91029364
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
benzoic acid;(2-hydroxyphenyl) nitrate
CID 174507477
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) nitrate;methanol?
The IUPAC name of (2-formylphenyl) nitrate;methanol (CID 175529828) is (2-formylphenyl) nitrate;methanol.
What is the SMILES notation for (2-formylphenyl) nitrate;methanol?
The canonical SMILES for (2-formylphenyl) nitrate;methanol is CO.O=Cc1ccccc1O[N+](=O)[O-].
What is the InChIKey of (2-formylphenyl) nitrate;methanol?
The InChIKey is ZPYWMGFMFGTRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.CH4O/c9-5-6-3-1-2-4-7(6)12-8(10)11;1-2/h1-5H;2H,1H3.
What are the key properties of (2-formylphenyl) nitrate;methanol?
(2-formylphenyl) nitrate;methanol has a molecular weight of 199.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) nitrate;methanol is sourced from PubChem (CID 175529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).