CID 174071935

C8H7BN2O2 — CID 174071935

IUPAC—
SMILES[B]c1c(OC)cc(C)c2nonc12
InChIInChI=1S/C8H7BN2O2/c1-4-3-5(12-2)6(9)8-7(4)10-13-11-8/h3H,1-2H3
InChIKeyWTRZWYABGQHTNW-UHFFFAOYSA-N
MW173.97 g/mol
LogP0.33
Rot. Bonds1

About CID 174071935

CID 174071935 (PubChem CID 174071935) has the molecular formula C8H7BN2O2 and a molecular weight of 173.97 g/mol.

Molecular Properties

Compound NameCID 174071935
PubChem CID174071935
Molecular FormulaC8H7BN2O2
Molecular Weight173.97 g/mol
Exact Mass174.06
IUPAC Name—
SMILES[B]c1c(OC)cc(C)c2nonc12
InChIInChI=1S/C8H7BN2O2/c1-4-3-5(12-2)6(9)8-7(4)10-13-11-8/h3H,1-2H3
InChIKeyWTRZWYABGQHTNW-UHFFFAOYSA-N
XLogP0.33
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.97
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 145410580
CID 145410580
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
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4-methoxy-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole
CID 4519189
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
CID 168890257
CID 168890257
4-(2-methoxy-4,5-dimethylphenyl)-1,2,5-oxadiazole-3-carbaldehyde
CID 82390441
4,5-dibromo-6-methoxy-2,1,3-benzoxadiazole
CID 10990467
5-chloro-4,7-dimethyl-2,1,3-benzoxadiazole
CID 89398307
(5-fluoro-7-methyl-2,1,3-benzoxadiazol-4-yl)-trimethylstannane
CID 159339071
2-(5-amino-1,2-oxazol-3-yl)-4-methoxy-5-methylphenol
CID 136993797
4-bromo-5-methoxy-2,1,3-benzoxadiazole
CID 615112
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973

Frequently Asked Questions

What is the IUPAC name of CID 174071935?
The IUPAC name of CID 174071935 (CID 174071935) is not available.
What is the SMILES notation for CID 174071935?
The canonical SMILES for CID 174071935 is [B]c1c(OC)cc(C)c2nonc12.
What is the InChIKey of CID 174071935?
The InChIKey is WTRZWYABGQHTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN2O2/c1-4-3-5(12-2)6(9)8-7(4)10-13-11-8/h3H,1-2H3.
What are the key properties of CID 174071935?
CID 174071935 has a molecular weight of 173.97 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174071935 is sourced from PubChem (CID 174071935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).