1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene

C10H10N2O4 — CID 14792286

IUPAC1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cccc([N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3/b9-6+
InChIKeyYBZZXQAUQHPZDT-RMKNXTFCSA-N
MW222.20 g/mol
LogP2.62
Rot. Bonds4

About 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene

1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene (PubChem CID 14792286) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene
PubChem CID14792286
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C\c1cccc([N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3/b9-6+
InChIKeyYBZZXQAUQHPZDT-RMKNXTFCSA-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

2-Nitrotoluene
CID 6944
4-Nitro-1,1'-biphenyl
CID 7114
2,4,6-Trinitrotoluene
CID 8376
3-Nitrotoluene
CID 7422
4-Nitrotoluene
CID 7473
2,6-Dinitrotoluene
CID 11813
2,4-Dinitrotoluene
CID 8461
2,3-Dinitrotoluene
CID 11761
3,4-Dinitrotoluene
CID 11883
4-Nitro-o-xylene
CID 7440
2,5-Dinitrotoluene
CID 12075
4,4'-Dinitro-1,1'-biphenyl
CID 15216

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene (CID 14792286) is 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene is CC/C(=C\c1cccc([N+](=O)[O-])c1)[N+](=O)[O-].
What is the InChIKey of 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene?
The InChIKey is YBZZXQAUQHPZDT-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3/b9-6+.
What are the key properties of 1-nitro-3-[(E)-2-nitrobut-1-enyl]benzene?
1-nitro-3-[(E)-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-3-[(E)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 14792286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).