CID 172949223

C9H17BN3 — CID 172949223

IUPAC—
SMILESC/C(N)=N/N=C1/CCC[C@H](C)C1.[B]
InChIInChI=1S/C9H17N3.B/c1-7-4-3-5-9(6-7)12-11-8(2)10;/h7H,3-6H2,1-2H3,(H2,10,11);/b12-9-;/t7-;/m0./s1
InChIKeySKHLGAXWHWFTDQ-QJZQYLQYSA-N
MW178.07 g/mol
LogP1.55
Rot. Bonds1

About CID 172949223

CID 172949223 (PubChem CID 172949223) has the molecular formula C9H17BN3 and a molecular weight of 178.07 g/mol.

Molecular Properties

Compound NameCID 172949223
PubChem CID172949223
Molecular FormulaC9H17BN3
Molecular Weight178.07 g/mol
Exact Mass178.15
IUPAC Name—
SMILESC/C(N)=N/N=C1/CCC[C@H](C)C1.[B]
InChIInChI=1S/C9H17N3.B/c1-7-4-3-5-9(6-7)12-11-8(2)10;/h7H,3-6H2,1-2H3,(H2,10,11);/b12-9-;/t7-;/m0./s1
InChIKeySKHLGAXWHWFTDQ-QJZQYLQYSA-N
XLogP1.55
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.07
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172949223?
The IUPAC name of CID 172949223 (CID 172949223) is not available.
What is the SMILES notation for CID 172949223?
The canonical SMILES for CID 172949223 is C/C(N)=N/N=C1/CCC[C@H](C)C1.[B].
What is the InChIKey of CID 172949223?
The InChIKey is SKHLGAXWHWFTDQ-QJZQYLQYSA-N. The full InChI is InChI=1S/C9H17N3.B/c1-7-4-3-5-9(6-7)12-11-8(2)10;/h7H,3-6H2,1-2H3,(H2,10,11);/b12-9-;/t7-;/m0./s1.
What are the key properties of CID 172949223?
CID 172949223 has a molecular weight of 178.07 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172949223 is sourced from PubChem (CID 172949223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).