(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide

C5H13BN2 — CID 164682252

IUPAC(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide
SMILES[BH3-]C1N(C)C=C[NH+]1C
InChIInChI=1S/C5H12BN2/c1-7-3-4-8(2)5(7)6/h3-5H,1-2,6H3/q-1/p+1
InChIKeyYYABNDBFFJTAMW-UHFFFAOYSA-O
MW111.98 g/mol
LogP-2.43
Rot. Bonds

About (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide

(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide (PubChem CID 164682252) has the molecular formula C5H13BN2 and a molecular weight of 111.98 g/mol. Its IUPAC name is (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide.

Molecular Properties

Compound Name(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide
PubChem CID164682252
Molecular FormulaC5H13BN2
Molecular Weight111.98 g/mol
Exact Mass112.12
IUPAC Name(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide
SMILES[BH3-]C1N(C)C=C[NH+]1C
InChIInChI=1S/C5H12BN2/c1-7-3-4-8(2)5(7)6/h3-5H,1-2,6H3/q-1/p+1
InChIKeyYYABNDBFFJTAMW-UHFFFAOYSA-O
XLogP-2.43
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.98
LogP ≤ 5-2.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide?
The IUPAC name of (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide (CID 164682252) is (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide.
What is the SMILES notation for (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide?
The canonical SMILES for (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide is [BH3-]C1N(C)C=C[NH+]1C.
What is the InChIKey of (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide?
The InChIKey is YYABNDBFFJTAMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H12BN2/c1-7-3-4-8(2)5(7)6/h3-5H,1-2,6H3/q-1/p+1.
What are the key properties of (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide?
(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide has a molecular weight of 111.98 g/mol, XLogP of -2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)boranuide is sourced from PubChem (CID 164682252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).