CID 173401175

C9H9N3O — CID 173401175

IUPAC—
SMILESO=CC=Cc1ccccc1.[N-]=[N+]=N
InChIInChI=1S/C9H8O.HN3/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-8H;1H
InChIKeyLJUDSCXOXZLFPX-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.77
Rot. Bonds2

About CID 173401175

CID 173401175 (PubChem CID 173401175) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol.

Molecular Properties

Compound NameCID 173401175
PubChem CID173401175
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name—
SMILESO=CC=Cc1ccccc1.[N-]=[N+]=N
InChIInChI=1S/C9H8O.HN3/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-8H;1H
InChIKeyLJUDSCXOXZLFPX-UHFFFAOYSA-N
XLogP2.77
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173401175?
The IUPAC name of CID 173401175 (CID 173401175) is not available.
What is the SMILES notation for CID 173401175?
The canonical SMILES for CID 173401175 is O=CC=Cc1ccccc1.[N-]=[N+]=N.
What is the InChIKey of CID 173401175?
The InChIKey is LJUDSCXOXZLFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.HN3/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-8H;1H.
What are the key properties of CID 173401175?
CID 173401175 has a molecular weight of 175.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173401175 is sourced from PubChem (CID 173401175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).