CID 155693595

C4H7BN2 — CID 155693595

IUPAC—
SMILES[B]/C(N)=C/C=C\N
InChIInChI=1S/C4H7BN2/c5-4(7)2-1-3-6/h1-3H,6-7H2/b3-1-,4-2-
InChIKeyHMPSKAKGQOJZJT-CCAGOZQPSA-N
MW93.93 g/mol
LogP-0.57
Rot. Bonds1

About CID 155693595

CID 155693595 (PubChem CID 155693595) has the molecular formula C4H7BN2 and a molecular weight of 93.93 g/mol.

Molecular Properties

Compound NameCID 155693595
PubChem CID155693595
Molecular FormulaC4H7BN2
Molecular Weight93.93 g/mol
Exact Mass94.07
IUPAC Name—
SMILES[B]/C(N)=C/C=C\N
InChIInChI=1S/C4H7BN2/c5-4(7)2-1-3-6/h1-3H,6-7H2/b3-1-,4-2-
InChIKeyHMPSKAKGQOJZJT-CCAGOZQPSA-N
XLogP-0.57
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.93
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155693595?
The IUPAC name of CID 155693595 (CID 155693595) is not available.
What is the SMILES notation for CID 155693595?
The canonical SMILES for CID 155693595 is [B]/C(N)=C/C=C\N.
What is the InChIKey of CID 155693595?
The InChIKey is HMPSKAKGQOJZJT-CCAGOZQPSA-N. The full InChI is InChI=1S/C4H7BN2/c5-4(7)2-1-3-6/h1-3H,6-7H2/b3-1-,4-2-.
What are the key properties of CID 155693595?
CID 155693595 has a molecular weight of 93.93 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155693595 is sourced from PubChem (CID 155693595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).