CID 168939104

C9H19BN2 — CID 168939104

IUPAC—
SMILESCC.CC.[B]c1cc(C)nn1C
InChIInChI=1S/C5H7BN2.2C2H6/c1-4-3-5(6)8(2)7-4;2*1-2/h3H,1-2H3;2*1-2H3
InChIKeyQMDNXAONZQLXAM-UHFFFAOYSA-N
MW166.08 g/mol
LogP1.57
Rot. Bonds

About CID 168939104

CID 168939104 (PubChem CID 168939104) has the molecular formula C9H19BN2 and a molecular weight of 166.08 g/mol.

Molecular Properties

Compound NameCID 168939104
PubChem CID168939104
Molecular FormulaC9H19BN2
Molecular Weight166.08 g/mol
Exact Mass166.16
IUPAC Name—
SMILESCC.CC.[B]c1cc(C)nn1C
InChIInChI=1S/C5H7BN2.2C2H6/c1-4-3-5(6)8(2)7-4;2*1-2/h3H,1-2H3;2*1-2H3
InChIKeyQMDNXAONZQLXAM-UHFFFAOYSA-N
XLogP1.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.08
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 88578905
CID 88578905
CID 88582147
CID 88582147
5-isocyano-1,3-dimethylpyrazole
CID 83478616
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
pentane;1,3,5-trimethylpyrazole
CID 143472504
2,5-dimethylpyrazole-3-sulfonyl fluoride
CID 165460536
2,5-dimethylpyrazole-3-sulfonyl chloride
CID 50896576
butane;hexane;1,3,5-trimethylpyrazole
CID 176922404
2,5-dimethylpyrazole-3-carboxamide;hydrochloride
CID 68886245
4-methoxy-2,6-dimethylpyridazin-3-one
CID 139521587
(2,5-dimethylpyrazol-3-yl)-propyliodanium
CID 142223871
5-(2-methoxypropan-2-yl)-1,3-dimethylpyrazole
CID 135170462

Frequently Asked Questions

What is the IUPAC name of CID 168939104?
The IUPAC name of CID 168939104 (CID 168939104) is not available.
What is the SMILES notation for CID 168939104?
The canonical SMILES for CID 168939104 is CC.CC.[B]c1cc(C)nn1C.
What is the InChIKey of CID 168939104?
The InChIKey is QMDNXAONZQLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN2.2C2H6/c1-4-3-5(6)8(2)7-4;2*1-2/h3H,1-2H3;2*1-2H3.
What are the key properties of CID 168939104?
CID 168939104 has a molecular weight of 166.08 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168939104 is sourced from PubChem (CID 168939104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).