1-nitro-2-(2-nitrobut-1-enyl)benzene

C10H10N2O4 — CID 72796209

IUPAC1-nitro-2-(2-nitrobut-1-enyl)benzene
SMILESCCC(=Cc1ccccc1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-2-9(11(13)14)7-8-5-3-4-6-10(8)12(15)16/h3-7H,2H2,1H3
InChIKeyVNGJOJXOZHSCTD-UHFFFAOYSA-N
MW222.20 g/mol
LogP2.62
Rot. Bonds4

About 1-nitro-2-(2-nitrobut-1-enyl)benzene

1-nitro-2-(2-nitrobut-1-enyl)benzene (PubChem CID 72796209) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-nitro-2-(2-nitrobut-1-enyl)benzene.

Molecular Properties

Compound Name1-nitro-2-(2-nitrobut-1-enyl)benzene
PubChem CID72796209
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name1-nitro-2-(2-nitrobut-1-enyl)benzene
SMILESCCC(=Cc1ccccc1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-2-9(11(13)14)7-8-5-3-4-6-10(8)12(15)16/h3-7H,2H2,1H3
InChIKeyVNGJOJXOZHSCTD-UHFFFAOYSA-N
XLogP2.62
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
ethanol;2-nitrobenzaldehyde
CID 175129011
2-[(2-nitrophenyl)methylidene]pentanal
CID 146503293
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
N-[2-[(2-nitrophenyl)methylidene]butyl]cyclopropanamine
CID 79329591
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2-nitrobut-1-enyl)benzene?
The IUPAC name of 1-nitro-2-(2-nitrobut-1-enyl)benzene (CID 72796209) is 1-nitro-2-(2-nitrobut-1-enyl)benzene.
What is the SMILES notation for 1-nitro-2-(2-nitrobut-1-enyl)benzene?
The canonical SMILES for 1-nitro-2-(2-nitrobut-1-enyl)benzene is CCC(=Cc1ccccc1[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-(2-nitrobut-1-enyl)benzene?
The InChIKey is VNGJOJXOZHSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-2-9(11(13)14)7-8-5-3-4-6-10(8)12(15)16/h3-7H,2H2,1H3.
What are the key properties of 1-nitro-2-(2-nitrobut-1-enyl)benzene?
1-nitro-2-(2-nitrobut-1-enyl)benzene has a molecular weight of 222.20 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2-nitrobut-1-enyl)benzene is sourced from PubChem (CID 72796209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).