CID 157363920

C8H9BNO3 — CID 157363920

IUPAC—
SMILESO=[N+]([O-])c1cccc(CCO)c1.[B]
InChIInChI=1S/C8H9NO3.B/c10-5-4-7-2-1-3-8(6-7)9(11)12;/h1-3,6,10H,4-5H2;
InChIKeyDGCJTVVXZZAGOR-UHFFFAOYSA-N
MW177.98 g/mol
LogP0.75
Rot. Bonds3

About CID 157363920

CID 157363920 (PubChem CID 157363920) has the molecular formula C8H9BNO3 and a molecular weight of 177.98 g/mol.

Molecular Properties

Compound NameCID 157363920
PubChem CID157363920
Molecular FormulaC8H9BNO3
Molecular Weight177.98 g/mol
Exact Mass178.07
IUPAC Name—
SMILESO=[N+]([O-])c1cccc(CCO)c1.[B]
InChIInChI=1S/C8H9NO3.B/c10-5-4-7-2-1-3-8(6-7)9(11)12;/h1-3,6,10H,4-5H2;
InChIKeyDGCJTVVXZZAGOR-UHFFFAOYSA-N
XLogP0.75
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.98
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157363920?
The IUPAC name of CID 157363920 (CID 157363920) is not available.
What is the SMILES notation for CID 157363920?
The canonical SMILES for CID 157363920 is O=[N+]([O-])c1cccc(CCO)c1.[B].
What is the InChIKey of CID 157363920?
The InChIKey is DGCJTVVXZZAGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.B/c10-5-4-7-2-1-3-8(6-7)9(11)12;/h1-3,6,10H,4-5H2;.
What are the key properties of CID 157363920?
CID 157363920 has a molecular weight of 177.98 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157363920 is sourced from PubChem (CID 157363920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).