2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione

C19H14FN3O4 — CID 71007247

IUPAC2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1C=C(c2ccncc2[N+](=O)[O-])CC[C@H]1F
InChIInChI=1S/C19H14FN3O4/c20-15-6-5-11(12-7-8-21-10-17(12)23(26)27)9-16(15)22-18(24)13-3-1-2-4-14(13)19(22)25/h1-4,7-10,15-16H,5-6H2/t15-,16-/m1/s1
InChIKeyDSRWXTHIGBEZPH-HZPDHXFCSA-N
MW367.34 g/mol
LogP3.17
Rot. Bonds3

About 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione

2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione (PubChem CID 71007247) has the molecular formula C19H14FN3O4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione
PubChem CID71007247
Molecular FormulaC19H14FN3O4
Molecular Weight367.34 g/mol
Exact Mass367.10
IUPAC Name2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1C=C(c2ccncc2[N+](=O)[O-])CC[C@H]1F
InChIInChI=1S/C19H14FN3O4/c20-15-6-5-11(12-7-8-21-10-17(12)23(26)27)9-16(15)22-18(24)13-3-1-2-4-14(13)19(22)25/h1-4,7-10,15-16H,5-6H2/t15-,16-/m1/s1
InChIKeyDSRWXTHIGBEZPH-HZPDHXFCSA-N
XLogP3.17
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.17
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione (CID 71007247) is 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1C=C(c2ccncc2[N+](=O)[O-])CC[C@H]1F.
What is the InChIKey of 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione?
The InChIKey is DSRWXTHIGBEZPH-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H14FN3O4/c20-15-6-5-11(12-7-8-21-10-17(12)23(26)27)9-16(15)22-18(24)13-3-1-2-4-14(13)19(22)25/h1-4,7-10,15-16H,5-6H2/t15-,16-/m1/s1.
What are the key properties of 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione?
2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione has a molecular weight of 367.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-6-fluoro-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 71007247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).