methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid

C6H12BN3O — CID 20634568

IUPACmethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid
SMILESCB(O)NCc1nc[nH]c1C
InChIInChI=1S/C6H12BN3O/c1-5-6(9-4-8-5)3-10-7(2)11/h4,10-11H,3H2,1-2H3,(H,8,9)
InChIKeyLIMZMJCQWAUMBL-UHFFFAOYSA-N
MW152.99 g/mol
LogP-0.08
Rot. Bonds3

About methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid

methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid (PubChem CID 20634568) has the molecular formula C6H12BN3O and a molecular weight of 152.99 g/mol. Its IUPAC name is methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid.

Molecular Properties

Compound Namemethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid
PubChem CID20634568
Molecular FormulaC6H12BN3O
Molecular Weight152.99 g/mol
Exact Mass153.11
IUPAC Namemethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid
SMILESCB(O)NCc1nc[nH]c1C
InChIInChI=1S/C6H12BN3O/c1-5-6(9-4-8-5)3-10-7(2)11/h4,10-11H,3H2,1-2H3,(H,8,9)
InChIKeyLIMZMJCQWAUMBL-UHFFFAOYSA-N
XLogP-0.08
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.99
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid?
The IUPAC name of methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid (CID 20634568) is methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid.
What is the SMILES notation for methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid?
The canonical SMILES for methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid is CB(O)NCc1nc[nH]c1C.
What is the InChIKey of methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid?
The InChIKey is LIMZMJCQWAUMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BN3O/c1-5-6(9-4-8-5)3-10-7(2)11/h4,10-11H,3H2,1-2H3,(H,8,9).
What are the key properties of methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid?
methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid has a molecular weight of 152.99 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid is sourced from PubChem (CID 20634568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).