CID 177457624

C6H2N3O3 — CID 177457624

IUPAC—
SMILESO=[N+]([O-])c1cc[c]c2nonc12
InChIInChI=1S/C6H2N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1,3H
InChIKeyYGPMKWFKJQOJED-UHFFFAOYSA-N
MW164.10 g/mol
LogP0.93
Rot. Bonds1

About CID 177457624

CID 177457624 (PubChem CID 177457624) has the molecular formula C6H2N3O3 and a molecular weight of 164.10 g/mol.

Molecular Properties

Compound NameCID 177457624
PubChem CID177457624
Molecular FormulaC6H2N3O3
Molecular Weight164.10 g/mol
Exact Mass164.01
IUPAC Name—
SMILESO=[N+]([O-])c1cc[c]c2nonc12
InChIInChI=1S/C6H2N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1,3H
InChIKeyYGPMKWFKJQOJED-UHFFFAOYSA-N
XLogP0.93
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177457624?
The IUPAC name of CID 177457624 (CID 177457624) is not available.
What is the SMILES notation for CID 177457624?
The canonical SMILES for CID 177457624 is O=[N+]([O-])c1cc[c]c2nonc12.
What is the InChIKey of CID 177457624?
The InChIKey is YGPMKWFKJQOJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1,3H.
What are the key properties of CID 177457624?
CID 177457624 has a molecular weight of 164.10 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177457624 is sourced from PubChem (CID 177457624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).