1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene

C9H8N2O4 — CID 5355964

IUPAC1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3/b7-6+
InChIKeyKSKLHQQKAFMWSA-VOTSOKGWSA-N
MW208.17 g/mol
LogP2.23
Rot. Bonds3

About 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene

1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 5355964) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID5355964
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3/b7-6+
InChIKeyKSKLHQQKAFMWSA-VOTSOKGWSA-N
XLogP2.23
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene (CID 5355964) is 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene is C/C(=C\c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is KSKLHQQKAFMWSA-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3/b7-6+.
What are the key properties of 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene?
1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 208.17 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 5355964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).