[4-(nitrooxymethyl)phenyl] formate

C8H7NO5 — CID 143078636

IUPAC[4-(nitrooxymethyl)phenyl] formate
SMILESO=COc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO5/c10-6-13-8-3-1-7(2-4-8)5-14-9(11)12/h1-4,6H,5H2
InChIKeyOXUPMUVBACYHHN-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.93
Rot. Bonds5

About [4-(nitrooxymethyl)phenyl] formate

[4-(nitrooxymethyl)phenyl] formate (PubChem CID 143078636) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] formate.

Molecular Properties

Compound Name[4-(nitrooxymethyl)phenyl] formate
PubChem CID143078636
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name[4-(nitrooxymethyl)phenyl] formate
SMILESO=COc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO5/c10-6-13-8-3-1-7(2-4-8)5-14-9(11)12/h1-4,6H,5H2
InChIKeyOXUPMUVBACYHHN-UHFFFAOYSA-N
XLogP0.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.93
H-Bond Donors ≤ 50
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

[4-(2-nitrooxyethyl)phenyl] formate
CID 141261248
(4-aminooxyphenyl)methyl nitrate
CID 144534541
(4-acetylphenyl)methyl nitrate
CID 58158806
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
(4-chloro-3-formylphenyl)methyl nitrate
CID 173163877
chloromethane;(4-nitrophenyl) formate
CID 143083318
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
benzyl nitrate;toluene
CID 175247849
(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 143690865
[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate
CID 10977136

Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl] formate?
The IUPAC name of [4-(nitrooxymethyl)phenyl] formate (CID 143078636) is [4-(nitrooxymethyl)phenyl] formate.
What is the SMILES notation for [4-(nitrooxymethyl)phenyl] formate?
The canonical SMILES for [4-(nitrooxymethyl)phenyl] formate is O=COc1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(nitrooxymethyl)phenyl] formate?
The InChIKey is OXUPMUVBACYHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c10-6-13-8-3-1-7(2-4-8)5-14-9(11)12/h1-4,6H,5H2.
What are the key properties of [4-(nitrooxymethyl)phenyl] formate?
[4-(nitrooxymethyl)phenyl] formate has a molecular weight of 197.15 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(nitrooxymethyl)phenyl] formate is sourced from PubChem (CID 143078636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).