CID 176945388

C9H17BN2O2 — CID 176945388

IUPAC—
SMILESCC(C)(O)C(C)(C)O.[B]c1ccn[nH]1
InChIInChI=1S/C6H14O2.C3H3BN2/c1-5(2,7)6(3,4)8;4-3-1-2-5-6-3/h7-8H,1-4H3;1-2H,(H,5,6)
InChIKeyODUOTKQDJVFEIH-UHFFFAOYSA-N
MW196.06 g/mol
LogP-0.27
Rot. Bonds1

About CID 176945388

CID 176945388 (PubChem CID 176945388) has the molecular formula C9H17BN2O2 and a molecular weight of 196.06 g/mol.

Molecular Properties

Compound NameCID 176945388
PubChem CID176945388
Molecular FormulaC9H17BN2O2
Molecular Weight196.06 g/mol
Exact Mass196.14
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.[B]c1ccn[nH]1
InChIInChI=1S/C6H14O2.C3H3BN2/c1-5(2,7)6(3,4)8;4-3-1-2-5-6-3/h7-8H,1-4H3;1-2H,(H,5,6)
InChIKeyODUOTKQDJVFEIH-UHFFFAOYSA-N
XLogP-0.27
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.06
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

boric acid;2,3-dimethyl-3-(1H-pyrazol-5-yloxy)butan-2-ol
CID 175429377
2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid
CID 67708582
copper;tetrakis(5-tert-butyl-1H-pyrazole);dibromide
CID 139058362
tert-butyl 6-oxo-1H-pyridazine-5-carboxylate
CID 123317525
5-(2-methylbut-3-yn-2-yl)-1H-pyridazin-6-one
CID 91309660
3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid
CID 155943302
2,2-dichloro-N-(1H-pyrazol-5-yl)propanamide
CID 126995468
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
CID 66919980
2-methyl-3-[4-(1H-pyrazol-5-yl)anilino]butan-2-ol
CID 65337450
methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid
CID 159593056
2-methyl-4-(1H-pyrazol-5-yl)but-3-yn-2-amine
CID 126984347
2-methyl-N-(1H-pyrazol-5-ylmethyl)propan-2-amine
CID 43662218

Frequently Asked Questions

What is the IUPAC name of CID 176945388?
The IUPAC name of CID 176945388 (CID 176945388) is not available.
What is the SMILES notation for CID 176945388?
The canonical SMILES for CID 176945388 is CC(C)(O)C(C)(C)O.[B]c1ccn[nH]1.
What is the InChIKey of CID 176945388?
The InChIKey is ODUOTKQDJVFEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H3BN2/c1-5(2,7)6(3,4)8;4-3-1-2-5-6-3/h7-8H,1-4H3;1-2H,(H,5,6).
What are the key properties of CID 176945388?
CID 176945388 has a molecular weight of 196.06 g/mol, XLogP of -0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176945388 is sourced from PubChem (CID 176945388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).