CID 162414394

C12H16BNO2 — CID 162414394

IUPAC—
SMILESCN(C)C.[B]CC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H7BO2.C3H9N/c10-5-9(12)8-3-1-7(6-11)2-4-8;1-4(2)3/h1-4,6H,5H2;1-3H3
InChIKeyVBLSTAONBSFMTL-UHFFFAOYSA-N
MW217.08 g/mol
LogP1.45
Rot. Bonds3

About CID 162414394

CID 162414394 (PubChem CID 162414394) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol.

Molecular Properties

Compound NameCID 162414394
PubChem CID162414394
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Name—
SMILESCN(C)C.[B]CC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H7BO2.C3H9N/c10-5-9(12)8-3-1-7(6-11)2-4-8;1-4(2)3/h1-4,6H,5H2;1-3H3
InChIKeyVBLSTAONBSFMTL-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 162409088
CID 162409088
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
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4-nonanoylbenzaldehyde
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CID 88940421
4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
CID 167530389
4-formylbenzamide;methanamine
CID 144619239
1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde
CID 158398073
4-[2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde
CID 23408905
azanium 4-formylbenzoic acid
CID 21271797
4-formylbenzoate
CID 4289537
4-[2-(4-fluorophenyl)acetyl]benzaldehyde
CID 82117645
4-formylbenzoic acid;methoxymethane
CID 145138975

Frequently Asked Questions

What is the IUPAC name of CID 162414394?
The IUPAC name of CID 162414394 (CID 162414394) is not available.
What is the SMILES notation for CID 162414394?
The canonical SMILES for CID 162414394 is CN(C)C.[B]CC(=O)c1ccc(C=O)cc1.
What is the InChIKey of CID 162414394?
The InChIKey is VBLSTAONBSFMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BO2.C3H9N/c10-5-9(12)8-3-1-7(6-11)2-4-8;1-4(2)3/h1-4,6H,5H2;1-3H3.
What are the key properties of CID 162414394?
CID 162414394 has a molecular weight of 217.08 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162414394 is sourced from PubChem (CID 162414394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).