2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal

C11H11FN2O3 — CID 174656563

IUPAC2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal
SMILESCC(F)(C=O)N1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H11FN2O3/c1-11(12,7-15)13-5-8-2-3-10(14(16)17)4-9(8)6-13/h2-4,7H,5-6H2,1H3
InChIKeyNQVBTNBIEFKPQP-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.79
Rot. Bonds3

About 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal

2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal (PubChem CID 174656563) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal.

Molecular Properties

Compound Name2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal
PubChem CID174656563
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal
SMILESCC(F)(C=O)N1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H11FN2O3/c1-11(12,7-15)13-5-8-2-3-10(14(16)17)4-9(8)6-13/h2-4,7H,5-6H2,1H3
InChIKeyNQVBTNBIEFKPQP-UHFFFAOYSA-N
XLogP1.79
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal?
The IUPAC name of 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal (CID 174656563) is 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal.
What is the SMILES notation for 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal?
The canonical SMILES for 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal is CC(F)(C=O)N1Cc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal?
The InChIKey is NQVBTNBIEFKPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-11(12,7-15)13-5-8-2-3-10(14(16)17)4-9(8)6-13/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal?
2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal has a molecular weight of 238.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal is sourced from PubChem (CID 174656563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).