CID 59904464

C7H10BN2O4 — CID 59904464

IUPAC—
SMILESC[B]ON1CCN2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C7H10BN2O4/c1-8-14-9-2-3-10-5(4-9)6(11)13-7(10)12/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyGYJNQIAZBPHQDE-RXMQYKEDSA-N
MW196.98 g/mol
LogP-0.75
Rot. Bonds2

About CID 59904464

CID 59904464 (PubChem CID 59904464) has the molecular formula C7H10BN2O4 and a molecular weight of 196.98 g/mol.

Molecular Properties

Compound NameCID 59904464
PubChem CID59904464
Molecular FormulaC7H10BN2O4
Molecular Weight196.98 g/mol
Exact Mass197.07
IUPAC Name—
SMILESC[B]ON1CCN2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C7H10BN2O4/c1-8-14-9-2-3-10-5(4-9)6(11)13-7(10)12/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyGYJNQIAZBPHQDE-RXMQYKEDSA-N
XLogP-0.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.98
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59904464?
The IUPAC name of CID 59904464 (CID 59904464) is not available.
What is the SMILES notation for CID 59904464?
The canonical SMILES for CID 59904464 is C[B]ON1CCN2C(=O)OC(=O)[C@H]2C1.
What is the InChIKey of CID 59904464?
The InChIKey is GYJNQIAZBPHQDE-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H10BN2O4/c1-8-14-9-2-3-10-5(4-9)6(11)13-7(10)12/h5H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of CID 59904464?
CID 59904464 has a molecular weight of 196.98 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59904464 is sourced from PubChem (CID 59904464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).