CID 137254096

C5BN4O — CID 137254096

IUPAC—
SMILESN#CC1=N[B]N=C(C#N)C1=O
InChIInChI=1S/C5BN4O/c7-1-3-5(11)4(2-8)10-6-9-3
InChIKeySVUYCWYLDFDNAG-UHFFFAOYSA-N
MW142.89 g/mol
LogP-0.97
Rot. Bonds

About CID 137254096

CID 137254096 (PubChem CID 137254096) has the molecular formula C5BN4O and a molecular weight of 142.89 g/mol.

Molecular Properties

Compound NameCID 137254096
PubChem CID137254096
Molecular FormulaC5BN4O
Molecular Weight142.89 g/mol
Exact Mass143.02
IUPAC Name—
SMILESN#CC1=N[B]N=C(C#N)C1=O
InChIInChI=1S/C5BN4O/c7-1-3-5(11)4(2-8)10-6-9-3
InChIKeySVUYCWYLDFDNAG-UHFFFAOYSA-N
XLogP-0.97
TPSA89.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.89
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 137254096 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 102229371
CID 102229371
4-oxo-1,5-dihydropyrazole-3-carbonitrile
CID 141438701
2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 86210139
(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile
CID 10080538
3,4,5,6-tetraoxocyclohexene-1,2-dicarbonitrile
CID 140976357
2-ethylidene-1,3-dioxoindene-5-carbonitrile
CID 145350850
(4,5-dicyanoimidazol-2-ylidene)-iminoazanium
CID 23278237
2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
CID 137146961
5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile
CID 70451325
CID 101204504
CID 101204504
4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369485
6-ethyl-5-methylidene-2-oxopyridine-3-carbonitrile
CID 178185866

Frequently Asked Questions

What is the IUPAC name of CID 137254096?
The IUPAC name of CID 137254096 (CID 137254096) is not available.
What is the SMILES notation for CID 137254096?
The canonical SMILES for CID 137254096 is N#CC1=N[B]N=C(C#N)C1=O.
What is the InChIKey of CID 137254096?
The InChIKey is SVUYCWYLDFDNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5BN4O/c7-1-3-5(11)4(2-8)10-6-9-3.
What are the key properties of CID 137254096?
CID 137254096 has a molecular weight of 142.89 g/mol, XLogP of -0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137254096 is sourced from PubChem (CID 137254096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).