2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H13FN2O4 — CID 114513491

IUPAC2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H13FN2O4/c15-11-6-8(4-5-12(11)17(20)21)7-16-13(18)9-2-1-3-10(9)14(16)19/h4-6,9-10H,1-3,7H2
InChIKeyYYXDVIPQWZTBNS-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.02
Rot. Bonds3

About 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513491) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513491
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H13FN2O4/c15-11-6-8(4-5-12(11)17(20)21)7-16-13(18)9-2-1-3-10(9)14(16)19/h4-6,9-10H,1-3,7H2
InChIKeyYYXDVIPQWZTBNS-UHFFFAOYSA-N
XLogP2.02
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.02
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-[(3-fluoro-4-nitrophenyl)methyl]imidazol-2-one
CID 80579468
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one
CID 114561545
2-[[4-(2-aminoethyl)phenyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980075
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072245
N-(cyclobutylmethyl)-N-[(3-fluoro-4-nitrophenyl)methyl]ethanamine
CID 107398261
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442162
2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683698
2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60877631
5-[(3-fluoro-4-nitrophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 115912029
2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
CID 114553462

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513491) is 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C1C2CCCC2C(=O)N1Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is YYXDVIPQWZTBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c15-11-6-8(4-5-12(11)17(20)21)7-16-13(18)9-2-1-3-10(9)14(16)19/h4-6,9-10H,1-3,7H2.
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 292.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).