4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C18H15N3O4 — CID 90807897

IUPAC4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CCC3N2)c2ccccc12
InChIInChI=1S/C18H15N3O4/c22-17-15-11-5-6-12(19-11)16(15)18(23)20(17)13-7-8-14(21(24)25)10-4-2-1-3-9(10)13/h1-4,7-8,11-12,19,22-23H,5-6H2
InChIKeyQQKGAFAUFKNRPB-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.43
Rot. Bonds2

About 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90807897) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90807897
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CCC3N2)c2ccccc12
InChIInChI=1S/C18H15N3O4/c22-17-15-11-5-6-12(19-11)16(15)18(23)20(17)13-7-8-14(21(24)25)10-4-2-1-3-9(10)13/h1-4,7-8,11-12,19,22-23H,5-6H2
InChIKeyQQKGAFAUFKNRPB-UHFFFAOYSA-N
XLogP3.43
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.43
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90807897) is 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CCC3N2)c2ccccc12.
What is the InChIKey of 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is QQKGAFAUFKNRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17-15-11-5-6-12(19-11)16(15)18(23)20(17)13-7-8-14(21(24)25)10-4-2-1-3-9(10)13/h1-4,7-8,11-12,19,22-23H,5-6H2.
What are the key properties of 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 337.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitronaphthalen-1-yl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90807897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).