2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione

C18H11N3O2 — CID 4043958

IUPAC2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione
SMILES[N-]=[N+]=NC1=C(C=Cc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11N3O2/c19-21-20-16-15(11-10-12-6-2-1-3-7-12)17(22)13-8-4-5-9-14(13)18(16)23/h1-11H
InChIKeyCLIGIZBCEMXSRN-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.34
Rot. Bonds3

About 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione

2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione (PubChem CID 4043958) has the molecular formula C18H11N3O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione
PubChem CID4043958
Molecular FormulaC18H11N3O2
Molecular Weight301.31 g/mol
Exact Mass301.09
IUPAC Name2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione
SMILES[N-]=[N+]=NC1=C(C=Cc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11N3O2/c19-21-20-16-15(11-10-12-6-2-1-3-7-12)17(22)13-8-4-5-9-14(13)18(16)23/h1-11H
InChIKeyCLIGIZBCEMXSRN-UHFFFAOYSA-N
XLogP4.34
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

stilbene azide
CID 159769295
2-amino-3-[(E)-2-(4-chlorophenyl)ethenyl]naphthalene-1,4-dione
CID 162398031
4-[(Z)-2-phenylethenyl]fluoren-9-one
CID 101038243
CID 70567885
CID 70567885
CID 70569152
CID 70569152
stilbene;sulfuric acid
CID 67612140
CID 173401175
CID 173401175
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
hydride;rubidium(1+);stilbene
CID 173437843
4-phenylbuta-1,3-dienylbenzene
CID 162273071
anthracene-9,10-dione;platinum(2+);dichloride
CID 174702138
disodium;hydride;(E)-stilbene
CID 173089328

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione?
The IUPAC name of 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione (CID 4043958) is 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione is [N-]=[N+]=NC1=C(C=Cc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione?
The InChIKey is CLIGIZBCEMXSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2/c19-21-20-16-15(11-10-12-6-2-1-3-7-12)17(22)13-8-4-5-9-14(13)18(16)23/h1-11H.
What are the key properties of 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione?
2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione has a molecular weight of 301.31 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione is sourced from PubChem (CID 4043958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).