CID 163989385

C7H6BN2O2 — CID 163989385

IUPAC—
SMILESNc1noc2ccc([B]O)cc12
InChIInChI=1S/C7H6BN2O2/c9-7-5-3-4(8-11)1-2-6(5)12-10-7/h1-3,11H,(H2,9,10)
InChIKeyVHDDWVUZTLYPGE-UHFFFAOYSA-N
MW160.95 g/mol
LogP-0.35
Rot. Bonds1

About CID 163989385

CID 163989385 (PubChem CID 163989385) has the molecular formula C7H6BN2O2 and a molecular weight of 160.95 g/mol.

Molecular Properties

Compound NameCID 163989385
PubChem CID163989385
Molecular FormulaC7H6BN2O2
Molecular Weight160.95 g/mol
Exact Mass161.05
IUPAC Name—
SMILESNc1noc2ccc([B]O)cc12
InChIInChI=1S/C7H6BN2O2/c9-7-5-3-4(8-11)1-2-6(5)12-10-7/h1-3,11H,(H2,9,10)
InChIKeyVHDDWVUZTLYPGE-UHFFFAOYSA-N
XLogP-0.35
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.95
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;5-ethyl-1,2-benzoxazol-3-amine
CID 143324107
1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820084
4-amino-1-(3-amino-1,2-benzoxazol-5-yl)butane-1,2-diol
CID 171881465
4-(3-amino-1,2-benzoxazol-5-yl)-3,4-dihydroxybutanamide
CID 171899382
ethane;6-ethyl-1,2-benzoxazol-3-amine
CID 143545769
5,6-ditert-butyl-1,2-benzoxazol-3-amine
CID 59066339
5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine
CID 170495935
1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 11255389
6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine
CID 71053743
3-methoxy-1,2-benzoxazol-5-amine
CID 83668440
5-[6-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]-1,2-benzoxazol-3-amine
CID 134158090
3-iodo-5-methyl-1,2-benzoxazole
CID 130284557

Frequently Asked Questions

What is the IUPAC name of CID 163989385?
The IUPAC name of CID 163989385 (CID 163989385) is not available.
What is the SMILES notation for CID 163989385?
The canonical SMILES for CID 163989385 is Nc1noc2ccc([B]O)cc12.
What is the InChIKey of CID 163989385?
The InChIKey is VHDDWVUZTLYPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BN2O2/c9-7-5-3-4(8-11)1-2-6(5)12-10-7/h1-3,11H,(H2,9,10).
What are the key properties of CID 163989385?
CID 163989385 has a molecular weight of 160.95 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163989385 is sourced from PubChem (CID 163989385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).