3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione

C20H19N4O4+ — CID 87613193

IUPAC3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
SMILESC=CCC1CN2CC3C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)[N+]13C2
InChIInChI=1S/C20H19N4O4/c1-2-5-13-10-21-11-18-19(25)22(20(26)24(13,18)12-21)16-8-9-17(23(27)28)15-7-4-3-6-14(15)16/h2-4,6-9,13,18H,1,5,10-12H2/q+1
InChIKeyYXYPZFDKOBXDAA-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.63
Rot. Bonds4

About 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione

3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione (PubChem CID 87613193) has the molecular formula C20H19N4O4+ and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione.

Molecular Properties

Compound Name3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
PubChem CID87613193
Molecular FormulaC20H19N4O4+
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
SMILESC=CCC1CN2CC3C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)[N+]13C2
InChIInChI=1S/C20H19N4O4/c1-2-5-13-10-21-11-18-19(25)22(20(26)24(13,18)12-21)16-8-9-17(23(27)28)15-7-4-3-6-14(15)16/h2-4,6-9,13,18H,1,5,10-12H2/q+1
InChIKeyYXYPZFDKOBXDAA-UHFFFAOYSA-N
XLogP2.63
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
The IUPAC name of 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione (CID 87613193) is 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione.
What is the SMILES notation for 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
The canonical SMILES for 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione is C=CCC1CN2CC3C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)[N+]13C2.
What is the InChIKey of 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
The InChIKey is YXYPZFDKOBXDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4O4/c1-2-5-13-10-21-11-18-19(25)22(20(26)24(13,18)12-21)16-8-9-17(23(27)28)15-7-4-3-6-14(15)16/h2-4,6-9,13,18H,1,5,10-12H2/q+1.
What are the key properties of 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione has a molecular weight of 379.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione is sourced from PubChem (CID 87613193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).