CID 71261058

C16H17BN3 — CID 71261058

IUPAC—
SMILESC#C[B]NNC(C)(C)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H17BN3/c1-4-17-20-19-16(2,3)14-10-8-13(9-11-14)15-7-5-6-12-18-15/h1,5-12,19-20H,2-3H3
InChIKeyUXCSQJDSRGZBSD-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.29
Rot. Bonds5

About CID 71261058

CID 71261058 (PubChem CID 71261058) has the molecular formula C16H17BN3 and a molecular weight of 262.14 g/mol.

Molecular Properties

Compound NameCID 71261058
PubChem CID71261058
Molecular FormulaC16H17BN3
Molecular Weight262.14 g/mol
Exact Mass262.15
IUPAC Name—
SMILESC#C[B]NNC(C)(C)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H17BN3/c1-4-17-20-19-16(2,3)14-10-8-13(9-11-14)15-7-5-6-12-18-15/h1,5-12,19-20H,2-3H3
InChIKeyUXCSQJDSRGZBSD-UHFFFAOYSA-N
XLogP2.29
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyridine
CID 170286441
2-(4-methylphenyl)pyridine;silver
CID 121395993
(2R)-2-amino-4,4-dimethyl-2-(4-pyridin-2-ylphenyl)pentanal
CID 138552477
2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]phenoxy]propan-2-yl]phenyl]pyridine
CID 139429802
ethane;2-(4-propylphenyl)pyridine
CID 158701503
iridium;tris(2-[4-(4-methylphenyl)phenyl]pyridine)
CID 173084530
2-phenylpyridine;3-prop-2-ynoxyprop-1-yne
CID 157135831
2-[4-(bromomethyl)phenyl]pyridine;2-(4-methylphenyl)pyridine
CID 175312241
2-(4-tert-butylsulfonylphenyl)pyridine
CID 102234963
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841
cobalt;ethane;tris(2-pyridin-2-ylpyridine)
CID 161013986
CID 88530161
CID 88530161

Frequently Asked Questions

What is the IUPAC name of CID 71261058?
The IUPAC name of CID 71261058 (CID 71261058) is not available.
What is the SMILES notation for CID 71261058?
The canonical SMILES for CID 71261058 is C#C[B]NNC(C)(C)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of CID 71261058?
The InChIKey is UXCSQJDSRGZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN3/c1-4-17-20-19-16(2,3)14-10-8-13(9-11-14)15-7-5-6-12-18-15/h1,5-12,19-20H,2-3H3.
What are the key properties of CID 71261058?
CID 71261058 has a molecular weight of 262.14 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71261058 is sourced from PubChem (CID 71261058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).