CID 174159978

C7H5BNO2 — CID 174159978

IUPAC—
SMILESN#Cc1ccc2cc1-2.O[B]O
InChIInChI=1S/C7H3N.BH2O2/c8-4-6-2-1-5-3-7(5)6;2-1-3/h1-3H;2-3H
InChIKeyNIENULRNCVQTAC-UHFFFAOYSA-N
MW145.93 g/mol
LogP0.04
Rot. Bonds

About CID 174159978

CID 174159978 (PubChem CID 174159978) has the molecular formula C7H5BNO2 and a molecular weight of 145.93 g/mol.

Molecular Properties

Compound NameCID 174159978
PubChem CID174159978
Molecular FormulaC7H5BNO2
Molecular Weight145.93 g/mol
Exact Mass146.04
IUPAC Name—
SMILESN#Cc1ccc2cc1-2.O[B]O
InChIInChI=1S/C7H3N.BH2O2/c8-4-6-2-1-5-3-7(5)6;2-1-3/h1-3H;2-3H
InChIKeyNIENULRNCVQTAC-UHFFFAOYSA-N
XLogP0.04
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.93
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyano-3-[4-cyano-3-[4-cyano-3-[4-cyano-3-(4-cyano-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzonitrile
CID 100933714
4-hydroxy-2-phenylbenzonitrile
CID 66882443
4-fluoro-2-[4-(hydroxymethyl)phenyl]benzonitrile
CID 67529524
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
4-[2-[4-cyano-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170299696
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;carbononitridic bromide
CID 174721546
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
4-(2,4-difluorophenyl)-2-hydroxybenzonitrile
CID 53219935
4-methyl-2-(4-phosphorosophenyl)benzonitrile
CID 157224244
2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172989647

Frequently Asked Questions

What is the IUPAC name of CID 174159978?
The IUPAC name of CID 174159978 (CID 174159978) is not available.
What is the SMILES notation for CID 174159978?
The canonical SMILES for CID 174159978 is N#Cc1ccc2cc1-2.O[B]O.
What is the InChIKey of CID 174159978?
The InChIKey is NIENULRNCVQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N.BH2O2/c8-4-6-2-1-5-3-7(5)6;2-1-3/h1-3H;2-3H.
What are the key properties of CID 174159978?
CID 174159978 has a molecular weight of 145.93 g/mol, XLogP of 0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174159978 is sourced from PubChem (CID 174159978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).