CID 59858135

C7H7BN2O — CID 59858135

IUPAC—
SMILES[B]C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C7H7BN2O/c8-7(11)10-5(3-9)1-4-2-6(4)10/h4-6H,1-2H2/t4-,5+,6+/m1/s1
InChIKeyHNSHVOIWWXPFCW-SRQIZXRXSA-N
MW145.96 g/mol
LogP0.26
Rot. Bonds

About CID 59858135

CID 59858135 (PubChem CID 59858135) has the molecular formula C7H7BN2O and a molecular weight of 145.96 g/mol.

Molecular Properties

Compound NameCID 59858135
PubChem CID59858135
Molecular FormulaC7H7BN2O
Molecular Weight145.96 g/mol
Exact Mass146.07
IUPAC Name—
SMILES[B]C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C7H7BN2O/c8-7(11)10-5(3-9)1-4-2-6(4)10/h4-6H,1-2H2/t4-,5+,6+/m1/s1
InChIKeyHNSHVOIWWXPFCW-SRQIZXRXSA-N
XLogP0.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.96
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59858135?
The IUPAC name of CID 59858135 (CID 59858135) is not available.
What is the SMILES notation for CID 59858135?
The canonical SMILES for CID 59858135 is [B]C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of CID 59858135?
The InChIKey is HNSHVOIWWXPFCW-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H7BN2O/c8-7(11)10-5(3-9)1-4-2-6(4)10/h4-6H,1-2H2/t4-,5+,6+/m1/s1.
What are the key properties of CID 59858135?
CID 59858135 has a molecular weight of 145.96 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59858135 is sourced from PubChem (CID 59858135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).