1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone

C15H20N2O3 — CID 47417225

IUPAC1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3/c1-10(2)13-5-4-8-16(13)14-7-6-12(11(3)18)9-15(14)17(19)20/h6-7,9-10,13H,4-5,8H2,1-3H3
InChIKeyPGJJPQDJQBXVDN-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.42
Rot. Bonds4

About 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone

1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone (PubChem CID 47417225) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
PubChem CID47417225
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3/c1-10(2)13-5-4-8-16(13)14-7-6-12(11(3)18)9-15(14)17(19)20/h6-7,9-10,13H,4-5,8H2,1-3H3
InChIKeyPGJJPQDJQBXVDN-UHFFFAOYSA-N
XLogP3.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
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-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133336744
1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 51076923
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 97186322
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190
1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 125141045
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
CID 82992157

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone (CID 47417225) is 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCCC2C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
The InChIKey is PGJJPQDJQBXVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)13-5-4-8-16(13)14-7-6-12(11(3)18)9-15(14)17(19)20/h6-7,9-10,13H,4-5,8H2,1-3H3.
What are the key properties of 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 47417225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).