CID 69076940

C8H7N5O — CID 69076940

IUPAC—
SMILESO=c1ncc2ccccc2[nH]1.[N-]=[N+]=N
InChIInChI=1S/C8H6N2O.HN3/c11-8-9-5-6-3-1-2-4-7(6)10-8;1-3-2/h1-5H,(H,9,10,11);1H
InChIKeyPOSMXCOAOWSWAB-UHFFFAOYSA-N
MW189.18 g/mol
LogP1.80
Rot. Bonds

About CID 69076940

CID 69076940 (PubChem CID 69076940) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol.

Molecular Properties

Compound NameCID 69076940
PubChem CID69076940
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name—
SMILESO=c1ncc2ccccc2[nH]1.[N-]=[N+]=N
InChIInChI=1S/C8H6N2O.HN3/c11-8-9-5-6-3-1-2-4-7(6)10-8;1-3-2/h1-5H,(H,9,10,11);1H
InChIKeyPOSMXCOAOWSWAB-UHFFFAOYSA-N
XLogP1.80
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 69076940?
The IUPAC name of CID 69076940 (CID 69076940) is not available.
What is the SMILES notation for CID 69076940?
The canonical SMILES for CID 69076940 is O=c1ncc2ccccc2[nH]1.[N-]=[N+]=N.
What is the InChIKey of CID 69076940?
The InChIKey is POSMXCOAOWSWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.HN3/c11-8-9-5-6-3-1-2-4-7(6)10-8;1-3-2/h1-5H,(H,9,10,11);1H.
What are the key properties of CID 69076940?
CID 69076940 has a molecular weight of 189.18 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69076940 is sourced from PubChem (CID 69076940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).