7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C20H15FN2O6 — CID 3776570

IUPAC7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1CCCO
InChIInChI=1S/C20H15FN2O6/c21-12-5-6-15-14(10-12)18(25)16-17(11-3-1-4-13(9-11)23(27)28)22(7-2-8-24)20(26)19(16)29-15/h1,3-6,9-10,17,24H,2,7-8H2
InChIKeyCTKQQNYIUIXHKD-UHFFFAOYSA-N
MW398.35 g/mol
LogP2.77
Rot. Bonds5

About 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3776570) has the molecular formula C20H15FN2O6 and a molecular weight of 398.35 g/mol. Its IUPAC name is 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3776570
Molecular FormulaC20H15FN2O6
Molecular Weight398.35 g/mol
Exact Mass398.09
IUPAC Name7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1CCCO
InChIInChI=1S/C20H15FN2O6/c21-12-5-6-15-14(10-12)18(25)16-17(11-3-1-4-13(9-11)23(27)28)22(7-2-8-24)20(26)19(16)29-15/h1,3-6,9-10,17,24H,2,7-8H2
InChIKeyCTKQQNYIUIXHKD-UHFFFAOYSA-N
XLogP2.77
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213994
2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809747
(1R)-2-[3-(dimethylamino)propyl]-7-fluoro-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066651
(1R)-7-chloro-2-[3-(dimethylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40837577
2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855363
(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2219556
(1S)-2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7196581
3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196578
7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2963596
2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855364
(1S)-2-[3-(diethylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1424279
7-chloro-1-(3-chlorophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3518354

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3776570) is 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1CCCO.
What is the InChIKey of 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CTKQQNYIUIXHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O6/c21-12-5-6-15-14(10-12)18(25)16-17(11-3-1-4-13(9-11)23(27)28)22(7-2-8-24)20(26)19(16)29-15/h1,3-6,9-10,17,24H,2,7-8H2.
What are the key properties of 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 398.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3776570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).