CID 123683649

C11H12BN3O2 — CID 123683649

IUPAC—
SMILES[B]c1cn2cnnc2cc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H12BN3O2/c1-11(2,3)17-10(16)7-4-9-14-13-6-15(9)5-8(7)12/h4-6H,1-3H3
InChIKeyICOMJUYUOZPNED-UHFFFAOYSA-N
MW229.05 g/mol
LogP0.48
Rot. Bonds1

About CID 123683649

CID 123683649 (PubChem CID 123683649) has the molecular formula C11H12BN3O2 and a molecular weight of 229.05 g/mol.

Molecular Properties

Compound NameCID 123683649
PubChem CID123683649
Molecular FormulaC11H12BN3O2
Molecular Weight229.05 g/mol
Exact Mass229.10
IUPAC Name—
SMILES[B]c1cn2cnnc2cc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H12BN3O2/c1-11(2,3)17-10(16)7-4-9-14-13-6-15(9)5-8(7)12/h4-6H,1-3H3
InChIKeyICOMJUYUOZPNED-UHFFFAOYSA-N
XLogP0.48
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-([1,2,4]triazolo[4,3-a]pyridin-7-ylmethyl)carbamate
CID 119020406
tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171484727
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945637
tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 86783804
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 2-bromo-5-iodopyridine-3-carboxylate
CID 133057059
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
tert-butyl 1,5-dimethylpyrazole-3-carboxylate
CID 130485579
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
CID 90084192
CID 90084192

Frequently Asked Questions

What is the IUPAC name of CID 123683649?
The IUPAC name of CID 123683649 (CID 123683649) is not available.
What is the SMILES notation for CID 123683649?
The canonical SMILES for CID 123683649 is [B]c1cn2cnnc2cc1C(=O)OC(C)(C)C.
What is the InChIKey of CID 123683649?
The InChIKey is ICOMJUYUOZPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN3O2/c1-11(2,3)17-10(16)7-4-9-14-13-6-15(9)5-8(7)12/h4-6H,1-3H3.
What are the key properties of CID 123683649?
CID 123683649 has a molecular weight of 229.05 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123683649 is sourced from PubChem (CID 123683649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).