1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone

C7H10N2O3 — CID 154096114

IUPAC1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1=C[N+](=O)[O-]
InChIInChI=1S/C7H10N2O3/c1-6(10)8-4-2-3-7(8)5-9(11)12/h5H,2-4H2,1H3
InChIKeyBKHXAVKUIRIJJO-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.75
Rot. Bonds1

About 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone

1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone (PubChem CID 154096114) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone
PubChem CID154096114
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1=C[N+](=O)[O-]
InChIInChI=1S/C7H10N2O3/c1-6(10)8-4-2-3-7(8)5-9(11)12/h5H,2-4H2,1H3
InChIKeyBKHXAVKUIRIJJO-UHFFFAOYSA-N
XLogP0.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.75
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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Related Compounds

1-(2-methylpropyl)-2-(nitromethylidene)pyrrolidine
CID 154264514
(2Z)-2-(nitromethylidene)-1-prop-2-enylpyrrolidine
CID 6365438
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-[(2E)-2-(methylaminomethylidene)pyrrolidin-1-yl]propane-1,2-dione
CID 89378010
1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
CID 131067374
1-acetylazonan-2-one
CID 19035113
1-acetylazepan-2-one;methane
CID 158348937
1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one
CID 70200057
4-acetyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid
CID 167728963
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
4-chloro-3-[[(2Z)-2-(nitromethylidene)pyrrolidin-1-yl]methyl]pyridine
CID 23274621
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone (CID 154096114) is 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1=C[N+](=O)[O-].
What is the InChIKey of 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone?
The InChIKey is BKHXAVKUIRIJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-6(10)8-4-2-3-7(8)5-9(11)12/h5H,2-4H2,1H3.
What are the key properties of 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone?
1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone has a molecular weight of 170.17 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(nitromethylidene)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 154096114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).