4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C19H13FN2O4 — CID 91423675

IUPAC4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1c(F)cc(-n2c(O)c3c(c2O)C2C=CC3C2)c2ccccc12
InChIInChI=1S/C19H13FN2O4/c20-13-8-14(11-3-1-2-4-12(11)17(13)22(25)26)21-18(23)15-9-5-6-10(7-9)16(15)19(21)24/h1-6,8-10,23-24H,7H2
InChIKeyXHKICVUHVNLNKF-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.23
Rot. Bonds2

About 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91423675) has the molecular formula C19H13FN2O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91423675
Molecular FormulaC19H13FN2O4
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Name4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1c(F)cc(-n2c(O)c3c(c2O)C2C=CC3C2)c2ccccc12
InChIInChI=1S/C19H13FN2O4/c20-13-8-14(11-3-1-2-4-12(11)17(13)22(25)26)21-18(23)15-9-5-6-10(7-9)16(15)19(21)24/h1-6,8-10,23-24H,7H2
InChIKeyXHKICVUHVNLNKF-UHFFFAOYSA-N
XLogP4.23
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 90812966
(1R,7R,8S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90855292
(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909788
4-(4-Fluoro-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909999
(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 90911978
(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90951958
2-(5-Fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90984630
8-Phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90985846
(8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91035609
(4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91039613
(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91073988
(1R,2R,6S,7S)-4-(4-Nitro-3-trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]decane-3,5-dione
CID 91102949

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91423675) is 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is O=[N+]([O-])c1c(F)cc(-n2c(O)c3c(c2O)C2C=CC3C2)c2ccccc12.
What is the InChIKey of 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is XHKICVUHVNLNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4/c20-13-8-14(11-3-1-2-4-12(11)17(13)22(25)26)21-18(23)15-9-5-6-10(7-9)16(15)19(21)24/h1-6,8-10,23-24H,7H2.
What are the key properties of 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 352.32 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91423675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).