2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C18H16N2O4 — CID 91086298

IUPAC2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)CCCC3)c2ccccc12
InChIInChI=1S/C18H16N2O4/c21-17-13-7-3-4-8-14(13)18(22)19(17)15-9-10-16(20(23)24)12-6-2-1-5-11(12)15/h1-2,5-6,9-10,21-22H,3-4,7-8H2
InChIKeyRAWUTZXEWHHAHV-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.83
Rot. Bonds2

About 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91086298) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91086298
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)CCCC3)c2ccccc12
InChIInChI=1S/C18H16N2O4/c21-17-13-7-3-4-8-14(13)18(22)19(17)15-9-10-16(20(23)24)12-6-2-1-5-11(12)15/h1-2,5-6,9-10,21-22H,3-4,7-8H2
InChIKeyRAWUTZXEWHHAHV-UHFFFAOYSA-N
XLogP3.83
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
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'}

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Related Compounds

(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 91585667
1-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91213531
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 68542712
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 68542570
(1R,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 90796364
5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91120285
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91009555
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90895660
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylic acid
CID 90882298
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91086298) is 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)CCCC3)c2ccccc12.
What is the InChIKey of 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is RAWUTZXEWHHAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-17-13-7-3-4-8-14(13)18(22)19(17)15-9-10-16(20(23)24)12-6-2-1-5-11(12)15/h1-2,5-6,9-10,21-22H,3-4,7-8H2.
What are the key properties of 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 324.34 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91086298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).