[hydroperoxy(nitro)methyl]benzene

C7H7NO4 — CID 22662120

IUPAC[hydroperoxy(nitro)methyl]benzene
SMILESO=[N+]([O-])C(OO)c1ccccc1
InChIInChI=1S/C7H7NO4/c9-8(10)7(12-11)6-4-2-1-3-5-6/h1-5,7,11H
InChIKeyCYNXIDOALSMUSQ-UHFFFAOYSA-N
MW169.14 g/mol
LogP1.45
Rot. Bonds3

About [hydroperoxy(nitro)methyl]benzene

[hydroperoxy(nitro)methyl]benzene (PubChem CID 22662120) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is [hydroperoxy(nitro)methyl]benzene.

Molecular Properties

Compound Name[hydroperoxy(nitro)methyl]benzene
PubChem CID22662120
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name[hydroperoxy(nitro)methyl]benzene
SMILESO=[N+]([O-])C(OO)c1ccccc1
InChIInChI=1S/C7H7NO4/c9-8(10)7(12-11)6-4-2-1-3-5-6/h1-5,7,11H
InChIKeyCYNXIDOALSMUSQ-UHFFFAOYSA-N
XLogP1.45
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
[nitro(phenyl)methyl] benzoate
CID 87645389
benzene;nitro(phenyl)methanol
CID 174698323
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
(2-nitro-1-phenylethyl)benzene
CID 11521460
nitro(phenyl)methanamine
CID 174706034
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
[disulfanyl(nitro)methyl]benzene
CID 173217479
[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
CID 175062353
hydroperoxy(phenyl)methanolate
CID 21359346
dimethyl-bis[nitro(phenyl)methyl]azanium bromide
CID 160720340

Frequently Asked Questions

What is the IUPAC name of [hydroperoxy(nitro)methyl]benzene?
The IUPAC name of [hydroperoxy(nitro)methyl]benzene (CID 22662120) is [hydroperoxy(nitro)methyl]benzene.
What is the SMILES notation for [hydroperoxy(nitro)methyl]benzene?
The canonical SMILES for [hydroperoxy(nitro)methyl]benzene is O=[N+]([O-])C(OO)c1ccccc1.
What is the InChIKey of [hydroperoxy(nitro)methyl]benzene?
The InChIKey is CYNXIDOALSMUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-8(10)7(12-11)6-4-2-1-3-5-6/h1-5,7,11H.
What are the key properties of [hydroperoxy(nitro)methyl]benzene?
[hydroperoxy(nitro)methyl]benzene has a molecular weight of 169.14 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroperoxy(nitro)methyl]benzene is sourced from PubChem (CID 22662120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).