CID 154687621

C9H6BN3O2 — CID 154687621

IUPAC—
SMILES[B]c1cnn(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H6BN3O2/c10-7-5-11-12(6-7)8-2-1-3-9(4-8)13(14)15/h1-6H
InChIKeyAEKHXCBFPZHJGX-UHFFFAOYSA-N
MW198.98 g/mol
LogP0.57
Rot. Bonds2

About CID 154687621

CID 154687621 (PubChem CID 154687621) has the molecular formula C9H6BN3O2 and a molecular weight of 198.98 g/mol.

Molecular Properties

Compound NameCID 154687621
PubChem CID154687621
Molecular FormulaC9H6BN3O2
Molecular Weight198.98 g/mol
Exact Mass199.06
IUPAC Name—
SMILES[B]c1cnn(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H6BN3O2/c10-7-5-11-12(6-7)8-2-1-3-9(4-8)13(14)15/h1-6H
InChIKeyAEKHXCBFPZHJGX-UHFFFAOYSA-N
XLogP0.57
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.98
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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CID 134957783
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CID 175468193
N-[[1-(3-nitrophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271718
4-nitro-1-phenylpyrazole
CID 2755894
3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
CID 62719112
4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818685
1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
CID 135042738
3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91523476
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)azetidine
CID 58663764
4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554

Frequently Asked Questions

What is the IUPAC name of CID 154687621?
The IUPAC name of CID 154687621 (CID 154687621) is not available.
What is the SMILES notation for CID 154687621?
The canonical SMILES for CID 154687621 is [B]c1cnn(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of CID 154687621?
The InChIKey is AEKHXCBFPZHJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BN3O2/c10-7-5-11-12(6-7)8-2-1-3-9(4-8)13(14)15/h1-6H.
What are the key properties of CID 154687621?
CID 154687621 has a molecular weight of 198.98 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154687621 is sourced from PubChem (CID 154687621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).