CID 145237934

C8H6BN3O2 — CID 145237934

IUPAC—
SMILES[B]Cc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H6BN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11)
InChIKeyTZYKZRMRGFYWHF-UHFFFAOYSA-N
MW186.97 g/mol
LogP1.14
Rot. Bonds2

About CID 145237934

CID 145237934 (PubChem CID 145237934) has the molecular formula C8H6BN3O2 and a molecular weight of 186.97 g/mol.

Molecular Properties

Compound NameCID 145237934
PubChem CID145237934
Molecular FormulaC8H6BN3O2
Molecular Weight186.97 g/mol
Exact Mass187.06
IUPAC Name—
SMILES[B]Cc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H6BN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11)
InChIKeyTZYKZRMRGFYWHF-UHFFFAOYSA-N
XLogP1.14
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.97
LogP ≤ 51.14
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

2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160078
4-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160086
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871

Frequently Asked Questions

What is the IUPAC name of CID 145237934?
The IUPAC name of CID 145237934 (CID 145237934) is not available.
What is the SMILES notation for CID 145237934?
The canonical SMILES for CID 145237934 is [B]Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of CID 145237934?
The InChIKey is TZYKZRMRGFYWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11).
What are the key properties of CID 145237934?
CID 145237934 has a molecular weight of 186.97 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145237934 is sourced from PubChem (CID 145237934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).