CID 89171024

C4H7BN2O — CID 89171024

IUPAC—
SMILES[B]N1CCNC(=O)C1
InChIInChI=1S/C4H7BN2O/c5-7-2-1-6-4(8)3-7/h1-3H2,(H,6,8)
InChIKeyTZUHRIWXUKGJCI-UHFFFAOYSA-N
MW109.92 g/mol
LogP-1.50
Rot. Bonds

About CID 89171024

CID 89171024 (PubChem CID 89171024) has the molecular formula C4H7BN2O and a molecular weight of 109.92 g/mol.

Molecular Properties

Compound NameCID 89171024
PubChem CID89171024
Molecular FormulaC4H7BN2O
Molecular Weight109.92 g/mol
Exact Mass110.07
IUPAC Name—
SMILES[B]N1CCNC(=O)C1
InChIInChI=1S/C4H7BN2O/c5-7-2-1-6-4(8)3-7/h1-3H2,(H,6,8)
InChIKeyTZUHRIWXUKGJCI-UHFFFAOYSA-N
XLogP-1.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.92
LogP ≤ 5-1.50
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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CID 163829779
4-(aminomethyl)piperazin-2-one
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4-methoxypiperazin-2-one
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4-acetylpiperazin-2-one
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1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
CID 10769955
4-(2,2,2-trifluoroethyl)piperazin-2-one
CID 67612876
4-(methylsulfanylmethyl)piperazin-2-one
CID 123281664
4-(2-amino-2-methylpropanoyl)piperazin-2-one;hydrochloride
CID 56831864
6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid
CID 100960085
4-(2,2,2-trifluoroacetyl)piperazin-2-one
CID 62733743
3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 123935943
1,4-dimethylpiperazin-2-one;4-methylpiperazin-2-one
CID 90079623

Frequently Asked Questions

What is the IUPAC name of CID 89171024?
The IUPAC name of CID 89171024 (CID 89171024) is not available.
What is the SMILES notation for CID 89171024?
The canonical SMILES for CID 89171024 is [B]N1CCNC(=O)C1.
What is the InChIKey of CID 89171024?
The InChIKey is TZUHRIWXUKGJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN2O/c5-7-2-1-6-4(8)3-7/h1-3H2,(H,6,8).
What are the key properties of CID 89171024?
CID 89171024 has a molecular weight of 109.92 g/mol, XLogP of -1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89171024 is sourced from PubChem (CID 89171024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).