6-nitro-4H-azepine-2-carbaldehyde

C7H6N2O3 — CID 143120966

IUPAC6-nitro-4H-azepine-2-carbaldehyde
SMILESO=CC1=CCC=C([N+](=O)[O-])C=N1
InChIInChI=1S/C7H6N2O3/c10-5-6-2-1-3-7(4-8-6)9(11)12/h2-5H,1H2
InChIKeySYJSJDMXRBALNS-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.70
Rot. Bonds2

About 6-nitro-4H-azepine-2-carbaldehyde

6-nitro-4H-azepine-2-carbaldehyde (PubChem CID 143120966) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 6-nitro-4H-azepine-2-carbaldehyde.

Molecular Properties

Compound Name6-nitro-4H-azepine-2-carbaldehyde
PubChem CID143120966
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name6-nitro-4H-azepine-2-carbaldehyde
SMILESO=CC1=CCC=C([N+](=O)[O-])C=N1
InChIInChI=1S/C7H6N2O3/c10-5-6-2-1-3-7(4-8-6)9(11)12/h2-5H,1H2
InChIKeySYJSJDMXRBALNS-UHFFFAOYSA-N
XLogP0.70
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-nitro-4H-azepine-2-carbaldehyde?
The IUPAC name of 6-nitro-4H-azepine-2-carbaldehyde (CID 143120966) is 6-nitro-4H-azepine-2-carbaldehyde.
What is the SMILES notation for 6-nitro-4H-azepine-2-carbaldehyde?
The canonical SMILES for 6-nitro-4H-azepine-2-carbaldehyde is O=CC1=CCC=C([N+](=O)[O-])C=N1.
What is the InChIKey of 6-nitro-4H-azepine-2-carbaldehyde?
The InChIKey is SYJSJDMXRBALNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c10-5-6-2-1-3-7(4-8-6)9(11)12/h2-5H,1H2.
What are the key properties of 6-nitro-4H-azepine-2-carbaldehyde?
6-nitro-4H-azepine-2-carbaldehyde has a molecular weight of 166.14 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4H-azepine-2-carbaldehyde is sourced from PubChem (CID 143120966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).