1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene

C15H12N2O5 — CID 169444921

IUPAC1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
SMILESO=[N+]([O-])/[13CH]=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c18-16(19)9-8-13-10-14(6-7-15(13)17(20)21)22-11-12-4-2-1-3-5-12/h1-10H,11H2/b9-8+/i9+1
InChIKeyBLARQRYLYKDODX-QLBIIAIVSA-N
MW301.26 g/mol
LogP3.42
Rot. Bonds6

About 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene

1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene (PubChem CID 169444921) has the molecular formula C15H12N2O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
PubChem CID169444921
Molecular FormulaC15H12N2O5
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
SMILESO=[N+]([O-])/[13CH]=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c18-16(19)9-8-13-10-14(6-7-15(13)17(20)21)22-11-12-4-2-1-3-5-12/h1-10H,11H2/b9-8+/i9+1
InChIKeyBLARQRYLYKDODX-QLBIIAIVSA-N
XLogP3.42
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.42
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

2-(methoxymethoxy)-1-(2-nitroethenyl)-4-phenylmethoxybenzene
CID 72671041
3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
CID 67443454
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
CID 67107617
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 135051857
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 5368263
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
CID 158230678

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene?
The IUPAC name of 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene (CID 169444921) is 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene is O=[N+]([O-])/[13CH]=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene?
The InChIKey is BLARQRYLYKDODX-QLBIIAIVSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-16(19)9-8-13-10-14(6-7-15(13)17(20)21)22-11-12-4-2-1-3-5-12/h1-10H,11H2/b9-8+/i9+1.
What are the key properties of 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene?
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene has a molecular weight of 301.26 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene is sourced from PubChem (CID 169444921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).