2-nitro-1-pyrrolidin-1-ylhexan-1-one

C10H18N2O3 — CID 15581423

IUPAC2-nitro-1-pyrrolidin-1-ylhexan-1-one
SMILESCCCCC(C(=O)N1CCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H18N2O3/c1-2-3-6-9(12(14)15)10(13)11-7-4-5-8-11/h9H,2-8H2,1H3
InChIKeyJOTSWRVCNXMYEM-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.44
Rot. Bonds5

About 2-nitro-1-pyrrolidin-1-ylhexan-1-one

2-nitro-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 15581423) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-nitro-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name2-nitro-1-pyrrolidin-1-ylhexan-1-one
PubChem CID15581423
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-nitro-1-pyrrolidin-1-ylhexan-1-one
SMILESCCCCC(C(=O)N1CCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H18N2O3/c1-2-3-6-9(12(14)15)10(13)11-7-4-5-8-11/h9H,2-8H2,1H3
InChIKeyJOTSWRVCNXMYEM-UHFFFAOYSA-N
XLogP1.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-nitro-1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of 2-nitro-1-pyrrolidin-1-ylhexan-1-one (CID 15581423) is 2-nitro-1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for 2-nitro-1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for 2-nitro-1-pyrrolidin-1-ylhexan-1-one is CCCCC(C(=O)N1CCCC1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is JOTSWRVCNXMYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-2-3-6-9(12(14)15)10(13)11-7-4-5-8-11/h9H,2-8H2,1H3.
What are the key properties of 2-nitro-1-pyrrolidin-1-ylhexan-1-one?
2-nitro-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 15581423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).