CID 174996178

C7H9BN — CID 174996178

IUPAC—
SMILESCc1cncc(C)c1.[B]
InChIInChI=1S/C7H9N.B/c1-6-3-7(2)5-8-4-6;/h3-5H,1-2H3;
InChIKeyPENKIIVFLHKGDK-UHFFFAOYSA-N
MW117.97 g/mol
LogP1.32
Rot. Bonds

About CID 174996178

CID 174996178 (PubChem CID 174996178) has the molecular formula C7H9BN and a molecular weight of 117.97 g/mol.

Molecular Properties

Compound NameCID 174996178
PubChem CID174996178
Molecular FormulaC7H9BN
Molecular Weight117.97 g/mol
Exact Mass118.08
IUPAC Name—
SMILESCc1cncc(C)c1.[B]
InChIInChI=1S/C7H9N.B/c1-6-3-7(2)5-8-4-6;/h3-5H,1-2H3;
InChIKeyPENKIIVFLHKGDK-UHFFFAOYSA-N
XLogP1.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.97
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-fluoro-5-methylpyridine
CID 142820910
3,5-dimethylpyridine;1-methyl-4-[(4-methylphenyl)methyl]benzene
CID 91341403
ethane;5-methylpyridine-3-thiol
CID 144877949
3,5-dimethylpyridine;bis(pyridine);trichloroiridium
CID 58163054
3-methyl-5-(trifluoromethyl)pyridine
CID 143745835
3,5-dimethylpyridine;4-(3,5-dimethylpyridin-1-ium-1-yl)-3,5-dimethylpyridine;chloride
CID 67363572
bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
CID 173199779
(5-methyl-3-pyridinyl)-sulfanylborinic acid
CID 87820110
N,N-diethyl-5-methylpyridin-3-amine
CID 89230309
ethane;S-(5-methyl-3-pyridinyl)thiohydroxylamine
CID 166471410
3-cyclobutyloxy-5-methylpyridine
CID 130057239
5-methylpyridine-3-carbothioamide
CID 82667995

Frequently Asked Questions

What is the IUPAC name of CID 174996178?
The IUPAC name of CID 174996178 (CID 174996178) is not available.
What is the SMILES notation for CID 174996178?
The canonical SMILES for CID 174996178 is Cc1cncc(C)c1.[B].
What is the InChIKey of CID 174996178?
The InChIKey is PENKIIVFLHKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.B/c1-6-3-7(2)5-8-4-6;/h3-5H,1-2H3;.
What are the key properties of CID 174996178?
CID 174996178 has a molecular weight of 117.97 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174996178 is sourced from PubChem (CID 174996178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).