CID 160528674

C12H11N3O — CID 160528674

IUPAC—
SMILES[N-]=[N+]=N.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.HN3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h1-10H;1H
InChIKeyQVFYMQZMKKJCRK-UHFFFAOYSA-N
MW213.24 g/mol
LogP4.35
Rot. Bonds2

About CID 160528674

CID 160528674 (PubChem CID 160528674) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol.

Molecular Properties

Compound NameCID 160528674
PubChem CID160528674
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name—
SMILES[N-]=[N+]=N.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.HN3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h1-10H;1H
InChIKeyQVFYMQZMKKJCRK-UHFFFAOYSA-N
XLogP4.35
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 160528674?
The IUPAC name of CID 160528674 (CID 160528674) is not available.
What is the SMILES notation for CID 160528674?
The canonical SMILES for CID 160528674 is [N-]=[N+]=N.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 160528674?
The InChIKey is QVFYMQZMKKJCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.HN3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h1-10H;1H.
What are the key properties of CID 160528674?
CID 160528674 has a molecular weight of 213.24 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160528674 is sourced from PubChem (CID 160528674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).