CID 89335068

C9H5BN2O2 — CID 89335068

IUPAC—
SMILES[B]c1ccc2cnccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5BN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H
InChIKeyJYTRBMSJYIFFKK-UHFFFAOYSA-N
MW183.96 g/mol
LogP0.94
Rot. Bonds1

About CID 89335068

CID 89335068 (PubChem CID 89335068) has the molecular formula C9H5BN2O2 and a molecular weight of 183.96 g/mol.

Molecular Properties

Compound NameCID 89335068
PubChem CID89335068
Molecular FormulaC9H5BN2O2
Molecular Weight183.96 g/mol
Exact Mass184.04
IUPAC Name—
SMILES[B]c1ccc2cnccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5BN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H
InChIKeyJYTRBMSJYIFFKK-UHFFFAOYSA-N
XLogP0.94
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.96
LogP ≤ 50.94
H-Bond Donors ≤ 50
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

6-chloro-5-nitroisoquinoline
CID 19027803
6-bromo-5-nitroisoquinoline
CID 34176644
N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine
CID 123921609
3,8-phenanthroline
CID 13064691
10-nitropyrido[3,4-g]quinazolin-2-amine
CID 127048474
8-bromo-6-methyl-5-nitroisoquinoline
CID 125455396
isoquinolin-7-amine;7-nitroisoquinoline
CID 23211043
1H-1,8-phenanthrolin-2-one
CID 151551351
CID 171812970
CID 171812970
isoquinoline;nitrobenzene
CID 71001865
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
6-ethyl-5-fluoroisoquinoline
CID 67950448

Frequently Asked Questions

What is the IUPAC name of CID 89335068?
The IUPAC name of CID 89335068 (CID 89335068) is not available.
What is the SMILES notation for CID 89335068?
The canonical SMILES for CID 89335068 is [B]c1ccc2cnccc2c1[N+](=O)[O-].
What is the InChIKey of CID 89335068?
The InChIKey is JYTRBMSJYIFFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H.
What are the key properties of CID 89335068?
CID 89335068 has a molecular weight of 183.96 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89335068 is sourced from PubChem (CID 89335068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).