1-(3-nitropyrrolidin-3-yl)butan-1-one

C8H14N2O3 — CID 141252042

IUPAC1-(3-nitropyrrolidin-3-yl)butan-1-one
SMILESCCCC(=O)C1([N+](=O)[O-])CCNC1
InChIInChI=1S/C8H14N2O3/c1-2-3-7(11)8(10(12)13)4-5-9-6-8/h9H,2-6H2,1H3
InChIKeyBJRZVFQCQQJAFK-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.36
Rot. Bonds4

About 1-(3-nitropyrrolidin-3-yl)butan-1-one

1-(3-nitropyrrolidin-3-yl)butan-1-one (PubChem CID 141252042) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(3-nitropyrrolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-nitropyrrolidin-3-yl)butan-1-one
PubChem CID141252042
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name1-(3-nitropyrrolidin-3-yl)butan-1-one
SMILESCCCC(=O)C1([N+](=O)[O-])CCNC1
InChIInChI=1S/C8H14N2O3/c1-2-3-7(11)8(10(12)13)4-5-9-6-8/h9H,2-6H2,1H3
InChIKeyBJRZVFQCQQJAFK-UHFFFAOYSA-N
XLogP0.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
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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Related Compounds

1-(3-hydroxypyrrolidin-3-yl)propan-1-one
CID 89082385
1-(3-ethylpyrrolidin-3-yl)nonan-1-one
CID 116570178
2-methyl-1-(3-methylpyrrolidin-3-yl)butan-1-one
CID 116569893
(4-propylpiperidin-4-yl)methylcarbamic acid
CID 118239545
1-(4-methylpiperidin-4-yl)pentan-1-one
CID 116567515
3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane
CID 15795404
1-(3-methylpiperidin-3-yl)heptan-1-one
CID 116569464
1-(3-ethylpyrrolidin-3-yl)pent-4-yn-1-one
CID 116570384
methyl 2-(3-ethylpyrrolidin-3-yl)acetate
CID 165479057
1-(3-ethylpyrrolidin-3-yl)-2-methylbutan-1-one
CID 116570206
1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one
CID 116572874
1-(3-propylpiperidin-3-yl)heptan-1-one
CID 116569742

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitropyrrolidin-3-yl)butan-1-one?
The IUPAC name of 1-(3-nitropyrrolidin-3-yl)butan-1-one (CID 141252042) is 1-(3-nitropyrrolidin-3-yl)butan-1-one.
What is the SMILES notation for 1-(3-nitropyrrolidin-3-yl)butan-1-one?
The canonical SMILES for 1-(3-nitropyrrolidin-3-yl)butan-1-one is CCCC(=O)C1([N+](=O)[O-])CCNC1.
What is the InChIKey of 1-(3-nitropyrrolidin-3-yl)butan-1-one?
The InChIKey is BJRZVFQCQQJAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-3-7(11)8(10(12)13)4-5-9-6-8/h9H,2-6H2,1H3.
What are the key properties of 1-(3-nitropyrrolidin-3-yl)butan-1-one?
1-(3-nitropyrrolidin-3-yl)butan-1-one has a molecular weight of 186.21 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitropyrrolidin-3-yl)butan-1-one is sourced from PubChem (CID 141252042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).