[nitro-[nitro(phenyl)methoxy]methyl]benzene

C14H12N2O5 — CID 22035196

IUPAC[nitro-[nitro(phenyl)methoxy]methyl]benzene
SMILESO=[N+]([O-])C(OC(c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H12N2O5/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyPOIOOCHMXHKUHV-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.95
Rot. Bonds6

About [nitro-[nitro(phenyl)methoxy]methyl]benzene

[nitro-[nitro(phenyl)methoxy]methyl]benzene (PubChem CID 22035196) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is [nitro-[nitro(phenyl)methoxy]methyl]benzene.

Molecular Properties

Compound Name[nitro-[nitro(phenyl)methoxy]methyl]benzene
PubChem CID22035196
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name[nitro-[nitro(phenyl)methoxy]methyl]benzene
SMILESO=[N+]([O-])C(OC(c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H12N2O5/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyPOIOOCHMXHKUHV-UHFFFAOYSA-N
XLogP2.95
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [nitro-[nitro(phenyl)methoxy]methyl]benzene?
The IUPAC name of [nitro-[nitro(phenyl)methoxy]methyl]benzene (CID 22035196) is [nitro-[nitro(phenyl)methoxy]methyl]benzene.
What is the SMILES notation for [nitro-[nitro(phenyl)methoxy]methyl]benzene?
The canonical SMILES for [nitro-[nitro(phenyl)methoxy]methyl]benzene is O=[N+]([O-])C(OC(c1ccccc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [nitro-[nitro(phenyl)methoxy]methyl]benzene?
The InChIKey is POIOOCHMXHKUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of [nitro-[nitro(phenyl)methoxy]methyl]benzene?
[nitro-[nitro(phenyl)methoxy]methyl]benzene has a molecular weight of 288.26 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro-[nitro(phenyl)methoxy]methyl]benzene is sourced from PubChem (CID 22035196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).