1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone

C14H18N2O3S — CID 133377343

IUPAC1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
SMILESCSCC1CCCN1c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3S/c1-10(17)11-5-6-13(14(8-11)16(18)19)15-7-3-4-12(15)9-20-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyNYUKBNJHYBDLQR-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.13
Rot. Bonds5

About 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 133377343) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID133377343
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
SMILESCSCC1CCCN1c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3S/c1-10(17)11-5-6-13(14(8-11)16(18)19)15-7-3-4-12(15)9-20-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyNYUKBNJHYBDLQR-UHFFFAOYSA-N
XLogP3.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133336744
1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 97186322
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 51076923
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
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
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone (CID 133377343) is 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone is CSCC1CCCN1c1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is NYUKBNJHYBDLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10(17)11-5-6-13(14(8-11)16(18)19)15-7-3-4-12(15)9-20-2/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 294.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).