CID 102229371

C4BN4 — CID 102229371

IUPAC—
SMILESN#CC1=N[B]N=C1C#N
InChIInChI=1S/C4BN4/c6-1-3-4(2-7)9-5-8-3
InChIKeyADISCOLDRSVOPO-UHFFFAOYSA-N
MW114.88 g/mol
LogP-0.54
Rot. Bonds

About CID 102229371

CID 102229371 (PubChem CID 102229371) has the molecular formula C4BN4 and a molecular weight of 114.88 g/mol.

Molecular Properties

Compound NameCID 102229371
PubChem CID102229371
Molecular FormulaC4BN4
Molecular Weight114.88 g/mol
Exact Mass115.02
IUPAC Name—
SMILESN#CC1=N[B]N=C1C#N
InChIInChI=1S/C4BN4/c6-1-3-4(2-7)9-5-8-3
InChIKeyADISCOLDRSVOPO-UHFFFAOYSA-N
XLogP-0.54
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.88
LogP ≤ 5-0.54
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 137254096
CID 137254096
(4,5-dicyanoimidazol-2-ylidene)-iminoazanium
CID 23278237
azane;benzene-1,4-dicarbonitrile
CID 174336566
5-chloro-1H-1,2,4-triazole-3-carbonitrile
CID 70458529
(1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene-1,2,3,4,5,6,7,8-octacarbonitrile
CID 122363126
4-oxo-1,5-dihydropyrazole-3-carbonitrile
CID 141438701
(5-cyano-1,3,2-diazaphosphol-4-ylidene)methylideneazanide
CID 23414030
2,4,5-tricyanoimidazole-2-carboxylic acid
CID 122587991
(4-cyanophenyl)-trifluoroboranuide
CID 2782893
2,3-dihydropyrazine-2,3-dicarbonitrile
CID 70541357
azane;benzene-1,2-dicarbonitrile
CID 141338892
4-bromo-1-tert-butylpyrazole-5-carbonitrile
CID 83385410

Frequently Asked Questions

What is the IUPAC name of CID 102229371?
The IUPAC name of CID 102229371 (CID 102229371) is not available.
What is the SMILES notation for CID 102229371?
The canonical SMILES for CID 102229371 is N#CC1=N[B]N=C1C#N.
What is the InChIKey of CID 102229371?
The InChIKey is ADISCOLDRSVOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4BN4/c6-1-3-4(2-7)9-5-8-3.
What are the key properties of CID 102229371?
CID 102229371 has a molecular weight of 114.88 g/mol, XLogP of -0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102229371 is sourced from PubChem (CID 102229371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).