CID 134969364

C10H17BN2O2 — CID 134969364

IUPAC—
SMILESCCOC(=O)[C@@H](C)[B-]c1n(C)cc[n+]1C
InChIInChI=1S/C10H17BN2O2/c1-5-15-9(14)8(2)11-10-12(3)6-7-13(10)4/h6-8H,5H2,1-4H3/t8-/m1/s1
InChIKeyFMCJPBRAUUKNAB-MRVPVSSYSA-N
MW208.07 g/mol
LogP-0.45
Rot. Bonds4

About CID 134969364

CID 134969364 (PubChem CID 134969364) has the molecular formula C10H17BN2O2 and a molecular weight of 208.07 g/mol.

Molecular Properties

Compound NameCID 134969364
PubChem CID134969364
Molecular FormulaC10H17BN2O2
Molecular Weight208.07 g/mol
Exact Mass208.14
IUPAC Name—
SMILESCCOC(=O)[C@@H](C)[B-]c1n(C)cc[n+]1C
InChIInChI=1S/C10H17BN2O2/c1-5-15-9(14)8(2)11-10-12(3)6-7-13(10)4/h6-8H,5H2,1-4H3/t8-/m1/s1
InChIKeyFMCJPBRAUUKNAB-MRVPVSSYSA-N
XLogP-0.45
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylimidazolium acetate
CID 11658353
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
ethyl 2-(1H-imidazol-1-yl)acetate
CID 3798501
ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065567
2-Imidazol-1-ylbutyl acetate
CID 44410441
Methyl 1H-imidazol-1-ylacetate
CID 557332
1H-Imidazolium, 1-((2,2-dimethyl-1-oxopropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705437
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((1-oxobutoxy)methyl)-, chloride
CID 135705489
Imidazole-1-butyric acid, 2-methyl-, ethyl ester
CID 3066545
1-Ethyl-3-methylimidazolium L-(+)-lactate
CID 2734252
1-Butyl-3-methylimidazolium Acetate
CID 15953398

Frequently Asked Questions

What is the IUPAC name of CID 134969364?
The IUPAC name of CID 134969364 (CID 134969364) is not available.
What is the SMILES notation for CID 134969364?
The canonical SMILES for CID 134969364 is CCOC(=O)[C@@H](C)[B-]c1n(C)cc[n+]1C.
What is the InChIKey of CID 134969364?
The InChIKey is FMCJPBRAUUKNAB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17BN2O2/c1-5-15-9(14)8(2)11-10-12(3)6-7-13(10)4/h6-8H,5H2,1-4H3/t8-/m1/s1.
What are the key properties of CID 134969364?
CID 134969364 has a molecular weight of 208.07 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134969364 is sourced from PubChem (CID 134969364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).