CID 59883595

C7H12BNO3 — CID 59883595

IUPAC—
SMILES[2H]N(C)C(C)C(=O)OC(C)C([B])=O
InChIInChI=1S/C7H12BNO3/c1-4(9-3)7(11)12-5(2)6(8)10/h4-5,9H,1-3H3/i/hD
InChIKeyVQZBDTPBFTWZST-DYCDLGHISA-N
MW170.00 g/mol
LogP-0.78
Rot. Bonds4

About CID 59883595

CID 59883595 (PubChem CID 59883595) has the molecular formula C7H12BNO3 and a molecular weight of 170.00 g/mol.

Molecular Properties

Compound NameCID 59883595
PubChem CID59883595
Molecular FormulaC7H12BNO3
Molecular Weight170.00 g/mol
Exact Mass170.10
IUPAC Name—
SMILES[2H]N(C)C(C)C(=O)OC(C)C([B])=O
InChIInChI=1S/C7H12BNO3/c1-4(9-3)7(11)12-5(2)6(8)10/h4-5,9H,1-3H3/i/hD
InChIKeyVQZBDTPBFTWZST-DYCDLGHISA-N
XLogP-0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.00
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 59883595?
The IUPAC name of CID 59883595 (CID 59883595) is not available.
What is the SMILES notation for CID 59883595?
The canonical SMILES for CID 59883595 is [2H]N(C)C(C)C(=O)OC(C)C([B])=O.
What is the InChIKey of CID 59883595?
The InChIKey is VQZBDTPBFTWZST-DYCDLGHISA-N. The full InChI is InChI=1S/C7H12BNO3/c1-4(9-3)7(11)12-5(2)6(8)10/h4-5,9H,1-3H3/i/hD.
What are the key properties of CID 59883595?
CID 59883595 has a molecular weight of 170.00 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59883595 is sourced from PubChem (CID 59883595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).