(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol

C21H20N2O4 — CID 91585667

IUPAC(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CCC[C@@H]3CC2)c2ccccc12
InChIInChI=1S/C21H20N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-7,10-13,24-25H,3-5,8-9H2/t12-,13+
InChIKeyWNNGIWDCGNGDOD-BETUJISGSA-N
MW364.40 g/mol
LogP5.09
Rot. Bonds2

About (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol

(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol (PubChem CID 91585667) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
PubChem CID91585667
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CCC[C@@H]3CC2)c2ccccc12
InChIInChI=1S/C21H20N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-7,10-13,24-25H,3-5,8-9H2/t12-,13+
InChIKeyWNNGIWDCGNGDOD-BETUJISGSA-N
XLogP5.09
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.09
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

2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91086298
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 68542712
4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 68542570
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
1-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91213531
5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91120285
(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
(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,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile
CID 91325650
(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
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol?
The IUPAC name of (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol (CID 91585667) is (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CCC[C@@H]3CC2)c2ccccc12.
What is the InChIKey of (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol?
The InChIKey is WNNGIWDCGNGDOD-BETUJISGSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-7,10-13,24-25H,3-5,8-9H2/t12-,13+.
What are the key properties of (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol?
(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol has a molecular weight of 364.40 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol is sourced from PubChem (CID 91585667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).