CID 154667978

C8H12BN2O — CID 154667978

IUPAC—
SMILESC[B]n1ccc(C(=O)NCC)c1
InChIInChI=1S/C8H12BN2O/c1-3-10-8(12)7-4-5-11(6-7)9-2/h4-6H,3H2,1-2H3,(H,10,12)
InChIKeyAJVDCLFOMDTVQA-UHFFFAOYSA-N
MW163.01 g/mol
LogP0.75
Rot. Bonds3

About CID 154667978

CID 154667978 (PubChem CID 154667978) has the molecular formula C8H12BN2O and a molecular weight of 163.01 g/mol.

Molecular Properties

Compound NameCID 154667978
PubChem CID154667978
Molecular FormulaC8H12BN2O
Molecular Weight163.01 g/mol
Exact Mass163.10
IUPAC Name—
SMILESC[B]n1ccc(C(=O)NCC)c1
InChIInChI=1S/C8H12BN2O/c1-3-10-8(12)7-4-5-11(6-7)9-2/h4-6H,3H2,1-2H3,(H,10,12)
InChIKeyAJVDCLFOMDTVQA-UHFFFAOYSA-N
XLogP0.75
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.01
LogP ≤ 50.75
H-Bond Donors ≤ 51
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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1-(1-cyanocyclopropyl)-N-ethylpyrrole-3-carboxamide
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1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-ethylpyrrole-3-carboxamide
CID 154637350
ethane;N-ethyl-4-hydroxybenzamide
CID 144926309
N-butyl-1-methylpyrrole-3-carboxamide
CID 110762618
CID 153373554
CID 153373554
N-ethyl-4-trimethylstannylbenzamide
CID 163615316
N-ethyltriazolo[1,5-a]pyridine-5-carboxamide
CID 154322034
N-ethyl-4-[[[4-(methoxymethyl)benzoyl]amino]methyl]benzamide
CID 86990014
N-ethyl-3-hydroxybenzamide
CID 13175248
N-ethyl-4-[[2-(propylamino)acetyl]amino]benzamide
CID 54818586

Frequently Asked Questions

What is the IUPAC name of CID 154667978?
The IUPAC name of CID 154667978 (CID 154667978) is not available.
What is the SMILES notation for CID 154667978?
The canonical SMILES for CID 154667978 is C[B]n1ccc(C(=O)NCC)c1.
What is the InChIKey of CID 154667978?
The InChIKey is AJVDCLFOMDTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BN2O/c1-3-10-8(12)7-4-5-11(6-7)9-2/h4-6H,3H2,1-2H3,(H,10,12).
What are the key properties of CID 154667978?
CID 154667978 has a molecular weight of 163.01 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154667978 is sourced from PubChem (CID 154667978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).