1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene

C14H12N2O5 — CID 520294

IUPAC1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene
SMILESO=[N+]([O-])c1cccc(COCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12N2O5/c17-15(18)13-5-1-3-11(7-13)9-21-10-12-4-2-6-14(8-12)16(19)20/h1-8H,9-10H2
InChIKeyLDDKBZYKNBNGSA-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.22
Rot. Bonds6

About 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene

1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene (PubChem CID 520294) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene
PubChem CID520294
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene
SMILESO=[N+]([O-])c1cccc(COCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12N2O5/c17-15(18)13-5-1-3-11(7-13)9-21-10-12-4-2-6-14(8-12)16(19)20/h1-8H,9-10H2
InChIKeyLDDKBZYKNBNGSA-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
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

Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
Benzene, 1-(dimethoxymethyl)-2-nitro-
CID 140718
3-Nitrobenzaldehyde dimethyl acetal
CID 266777
Methyl 4-nitrobenzyl ether
CID 316176
(4S)-4-benzyl-2-(3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 17756826
Hydroxylamine, O-(m-nitrophenylmethyl)-, monohydrochloride
CID 207297
1-Nitronaphthalene-7,8-oxide
CID 11954053
2,4-Dimethyl-6-oxo-3-pyrancarboxylic acid (3-nitrophenyl)methyl ester
CID 891391
6-Methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide
CID 118710146
3-Nitrobenzylidene di(acetate)
CID 97678
2-Nitrobenzyl acetate
CID 131771
3-Nitrobenzyl benzoate
CID 148251

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene?
The IUPAC name of 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene (CID 520294) is 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene.
What is the SMILES notation for 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene?
The canonical SMILES for 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene is O=[N+]([O-])c1cccc(COCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene?
The InChIKey is LDDKBZYKNBNGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-15(18)13-5-1-3-11(7-13)9-21-10-12-4-2-6-14(8-12)16(19)20/h1-8H,9-10H2.
What are the key properties of 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene?
1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene has a molecular weight of 288.26 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[(3-nitrophenyl)methoxymethyl]benzene is sourced from PubChem (CID 520294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).