2-azido-1-nitro-4-phenylsulfanylbenzene

C12H8N4O2S — CID 169324784

IUPAC2-azido-1-nitro-4-phenylsulfanylbenzene
SMILES[N-]=[N+]=Nc1cc(Sc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O2S/c13-15-14-11-8-10(6-7-12(11)16(17)18)19-9-4-2-1-3-5-9/h1-8H
InChIKeyNRLKFSIQBSZXAO-UHFFFAOYSA-N
MW272.29 g/mol
LogP4.69
Rot. Bonds4

About 2-azido-1-nitro-4-phenylsulfanylbenzene

2-azido-1-nitro-4-phenylsulfanylbenzene (PubChem CID 169324784) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-azido-1-nitro-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name2-azido-1-nitro-4-phenylsulfanylbenzene
PubChem CID169324784
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name2-azido-1-nitro-4-phenylsulfanylbenzene
SMILES[N-]=[N+]=Nc1cc(Sc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O2S/c13-15-14-11-8-10(6-7-12(11)16(17)18)19-9-4-2-1-3-5-9/h1-8H
InChIKeyNRLKFSIQBSZXAO-UHFFFAOYSA-N
XLogP4.69
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-nitro-4-phenylsulfanylbenzene?
The IUPAC name of 2-azido-1-nitro-4-phenylsulfanylbenzene (CID 169324784) is 2-azido-1-nitro-4-phenylsulfanylbenzene.
What is the SMILES notation for 2-azido-1-nitro-4-phenylsulfanylbenzene?
The canonical SMILES for 2-azido-1-nitro-4-phenylsulfanylbenzene is [N-]=[N+]=Nc1cc(Sc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-azido-1-nitro-4-phenylsulfanylbenzene?
The InChIKey is NRLKFSIQBSZXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c13-15-14-11-8-10(6-7-12(11)16(17)18)19-9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-azido-1-nitro-4-phenylsulfanylbenzene?
2-azido-1-nitro-4-phenylsulfanylbenzene has a molecular weight of 272.29 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-nitro-4-phenylsulfanylbenzene is sourced from PubChem (CID 169324784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).