CID 88641832

C7H7N3O — CID 88641832

IUPAC—
SMILESO=Cc1ccccc1.[N-]=[N+]=N
InChIInChI=1S/C7H6O.HN3/c8-6-7-4-2-1-3-5-7;1-3-2/h1-6H;1H
InChIKeyQRTQLPFVZGMISZ-UHFFFAOYSA-N
MW149.15 g/mol
LogP2.37
Rot. Bonds1

About CID 88641832

CID 88641832 (PubChem CID 88641832) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol.

Molecular Properties

Compound NameCID 88641832
PubChem CID88641832
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name—
SMILESO=Cc1ccccc1.[N-]=[N+]=N
InChIInChI=1S/C7H6O.HN3/c8-6-7-4-2-1-3-5-7;1-3-2/h1-6H;1H
InChIKeyQRTQLPFVZGMISZ-UHFFFAOYSA-N
XLogP2.37
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 52.37
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88641832?
The IUPAC name of CID 88641832 (CID 88641832) is not available.
What is the SMILES notation for CID 88641832?
The canonical SMILES for CID 88641832 is O=Cc1ccccc1.[N-]=[N+]=N.
What is the InChIKey of CID 88641832?
The InChIKey is QRTQLPFVZGMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.HN3/c8-6-7-4-2-1-3-5-7;1-3-2/h1-6H;1H.
What are the key properties of CID 88641832?
CID 88641832 has a molecular weight of 149.15 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88641832 is sourced from PubChem (CID 88641832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).