CID 162411712

C7H16BNO2 — CID 162411712

IUPAC—
SMILESCCOC(=O)C[B-][N+](C)(C)C
InChIInChI=1S/C7H16BNO2/c1-5-11-7(10)6-8-9(2,3)4/h5-6H2,1-4H3
InChIKeyVJPLMFQGFCTSMO-UHFFFAOYSA-N
MW157.02 g/mol
LogP0.29
Rot. Bonds4

About CID 162411712

CID 162411712 (PubChem CID 162411712) has the molecular formula C7H16BNO2 and a molecular weight of 157.02 g/mol.

Molecular Properties

Compound NameCID 162411712
PubChem CID162411712
Molecular FormulaC7H16BNO2
Molecular Weight157.02 g/mol
Exact Mass157.13
IUPAC Name—
SMILESCCOC(=O)C[B-][N+](C)(C)C
InChIInChI=1S/C7H16BNO2/c1-5-11-7(10)6-8-9(2,3)4/h5-6H2,1-4H3
InChIKeyVJPLMFQGFCTSMO-UHFFFAOYSA-N
XLogP0.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.02
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-sulfanylpropanoate
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CID 88852626
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[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
ethyl (E)-5-oxohex-3-enoate
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CID 172816698
CID 172816698

Frequently Asked Questions

What is the IUPAC name of CID 162411712?
The IUPAC name of CID 162411712 (CID 162411712) is not available.
What is the SMILES notation for CID 162411712?
The canonical SMILES for CID 162411712 is CCOC(=O)C[B-][N+](C)(C)C.
What is the InChIKey of CID 162411712?
The InChIKey is VJPLMFQGFCTSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BNO2/c1-5-11-7(10)6-8-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of CID 162411712?
CID 162411712 has a molecular weight of 157.02 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162411712 is sourced from PubChem (CID 162411712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).