boric acid;1-but-3-en-2-ylimidazole

C7H13BN2O3 — CID 174786632

IUPACboric acid;1-but-3-en-2-ylimidazole
SMILESC=CC(C)n1ccnc1.OB(O)O
InChIInChI=1S/C7H10N2.BH3O3/c1-3-7(2)9-5-4-8-6-9;2-1(3)4/h3-7H,1H2,2H3;2-4H
InChIKeyCYQGSPWDVAGFQJ-UHFFFAOYSA-N
MW184.00 g/mol
LogP-0.42
Rot. Bonds2

About boric acid;1-but-3-en-2-ylimidazole

boric acid;1-but-3-en-2-ylimidazole (PubChem CID 174786632) has the molecular formula C7H13BN2O3 and a molecular weight of 184.00 g/mol. Its IUPAC name is boric acid;1-but-3-en-2-ylimidazole.

Molecular Properties

Compound Nameboric acid;1-but-3-en-2-ylimidazole
PubChem CID174786632
Molecular FormulaC7H13BN2O3
Molecular Weight184.00 g/mol
Exact Mass184.10
IUPAC Nameboric acid;1-but-3-en-2-ylimidazole
SMILESC=CC(C)n1ccnc1.OB(O)O
InChIInChI=1S/C7H10N2.BH3O3/c1-3-7(2)9-5-4-8-6-9;2-1(3)4/h3-7H,1H2,2H3;2-4H
InChIKeyCYQGSPWDVAGFQJ-UHFFFAOYSA-N
XLogP-0.42
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.00
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174987087
1-imidazol-1-ylethanol
CID 18366448
1-(4-methylhex-1-en-3-yl)imidazole
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1-pent-1-en-3-ylimidazole;hydrochloride
CID 175258321
1-(1-chloroethyl)imidazole
CID 22400425
ethane;methane;1-propan-2-ylimidazole
CID 159501500
carbonic acid;1-propan-2-ylimidazole
CID 175084414
2-imidazol-1-ylpropanoic acid
CID 16788764
3-imidazol-1-yl-2-methylbutan-1-ol
CID 175456852
1-hex-5-en-3-ylimidazole
CID 121330081
1-imidazol-1-yl-N,N-dimethylethanamine
CID 123720804
(2S)-2-imidazol-1-yl-4-methylpentan-1-ol
CID 10986662

Frequently Asked Questions

What is the IUPAC name of boric acid;1-but-3-en-2-ylimidazole?
The IUPAC name of boric acid;1-but-3-en-2-ylimidazole (CID 174786632) is boric acid;1-but-3-en-2-ylimidazole.
What is the SMILES notation for boric acid;1-but-3-en-2-ylimidazole?
The canonical SMILES for boric acid;1-but-3-en-2-ylimidazole is C=CC(C)n1ccnc1.OB(O)O.
What is the InChIKey of boric acid;1-but-3-en-2-ylimidazole?
The InChIKey is CYQGSPWDVAGFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.BH3O3/c1-3-7(2)9-5-4-8-6-9;2-1(3)4/h3-7H,1H2,2H3;2-4H.
What are the key properties of boric acid;1-but-3-en-2-ylimidazole?
boric acid;1-but-3-en-2-ylimidazole has a molecular weight of 184.00 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;1-but-3-en-2-ylimidazole is sourced from PubChem (CID 174786632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).