1-diazo-4-(1-nitrocyclopentyl)butan-2-one

C9H13N3O3 — CID 72522900

IUPAC1-diazo-4-(1-nitrocyclopentyl)butan-2-one
SMILES[N-]=[N+]=CC(=O)CCC1([N+](=O)[O-])CCCC1
InChIInChI=1S/C9H13N3O3/c10-11-7-8(13)3-6-9(12(14)15)4-1-2-5-9/h7H,1-6H2
InChIKeyZPRJBTVZSKUBSN-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.23
Rot. Bonds5

About 1-diazo-4-(1-nitrocyclopentyl)butan-2-one

1-diazo-4-(1-nitrocyclopentyl)butan-2-one (PubChem CID 72522900) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-diazo-4-(1-nitrocyclopentyl)butan-2-one.

Molecular Properties

Compound Name1-diazo-4-(1-nitrocyclopentyl)butan-2-one
PubChem CID72522900
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-diazo-4-(1-nitrocyclopentyl)butan-2-one
SMILES[N-]=[N+]=CC(=O)CCC1([N+](=O)[O-])CCCC1
InChIInChI=1S/C9H13N3O3/c10-11-7-8(13)3-6-9(12(14)15)4-1-2-5-9/h7H,1-6H2
InChIKeyZPRJBTVZSKUBSN-UHFFFAOYSA-N
XLogP1.23
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-diazo-4-(1-nitrocyclopentyl)butan-2-one?
The IUPAC name of 1-diazo-4-(1-nitrocyclopentyl)butan-2-one (CID 72522900) is 1-diazo-4-(1-nitrocyclopentyl)butan-2-one.
What is the SMILES notation for 1-diazo-4-(1-nitrocyclopentyl)butan-2-one?
The canonical SMILES for 1-diazo-4-(1-nitrocyclopentyl)butan-2-one is [N-]=[N+]=CC(=O)CCC1([N+](=O)[O-])CCCC1.
What is the InChIKey of 1-diazo-4-(1-nitrocyclopentyl)butan-2-one?
The InChIKey is ZPRJBTVZSKUBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-11-7-8(13)3-6-9(12(14)15)4-1-2-5-9/h7H,1-6H2.
What are the key properties of 1-diazo-4-(1-nitrocyclopentyl)butan-2-one?
1-diazo-4-(1-nitrocyclopentyl)butan-2-one has a molecular weight of 211.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-4-(1-nitrocyclopentyl)butan-2-one is sourced from PubChem (CID 72522900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).