6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine

C9H14N4O3 — CID 90072551

IUPAC6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine
SMILESNC1CCC(c2[nH]ncc2[N+](=O)[O-])COC1
InChIInChI=1S/C9H14N4O3/c10-7-2-1-6(4-16-5-7)9-8(13(14)15)3-11-12-9/h3,6-7H,1-2,4-5,10H2,(H,11,12)
InChIKeyLVIIBWBVAXAIHI-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.54
Rot. Bonds2

About 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine

6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine (PubChem CID 90072551) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine.

Molecular Properties

Compound Name6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine
PubChem CID90072551
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine
SMILESNC1CCC(c2[nH]ncc2[N+](=O)[O-])COC1
InChIInChI=1S/C9H14N4O3/c10-7-2-1-6(4-16-5-7)9-8(13(14)15)3-11-12-9/h3,6-7H,1-2,4-5,10H2,(H,11,12)
InChIKeyLVIIBWBVAXAIHI-UHFFFAOYSA-N
XLogP0.54
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine?
The IUPAC name of 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine (CID 90072551) is 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine.
What is the SMILES notation for 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine?
The canonical SMILES for 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine is NC1CCC(c2[nH]ncc2[N+](=O)[O-])COC1.
What is the InChIKey of 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine?
The InChIKey is LVIIBWBVAXAIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-7-2-1-6(4-16-5-7)9-8(13(14)15)3-11-12-9/h3,6-7H,1-2,4-5,10H2,(H,11,12).
What are the key properties of 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine?
6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine has a molecular weight of 226.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitro-1H-pyrazol-5-yl)oxepan-3-amine is sourced from PubChem (CID 90072551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).