CID 175620660

C9H12BN — CID 175620660

IUPAC—
SMILES[B]c1ccc(C(C)CC)nc1
InChIInChI=1S/C9H12BN/c1-3-7(2)9-5-4-8(10)6-11-9/h4-7H,3H2,1-2H3
InChIKeyWOOHSEHEUDZHGP-UHFFFAOYSA-N
MW145.01 g/mol
LogP1.39
Rot. Bonds2

About CID 175620660

CID 175620660 (PubChem CID 175620660) has the molecular formula C9H12BN and a molecular weight of 145.01 g/mol.

Molecular Properties

Compound NameCID 175620660
PubChem CID175620660
Molecular FormulaC9H12BN
Molecular Weight145.01 g/mol
Exact Mass145.11
IUPAC Name—
SMILES[B]c1ccc(C(C)CC)nc1
InChIInChI=1S/C9H12BN/c1-3-7(2)9-5-4-8(10)6-11-9/h4-7H,3H2,1-2H3
InChIKeyWOOHSEHEUDZHGP-UHFFFAOYSA-N
XLogP1.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.01
LogP ≤ 51.39
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

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Frequently Asked Questions

What is the IUPAC name of CID 175620660?
The IUPAC name of CID 175620660 (CID 175620660) is not available.
What is the SMILES notation for CID 175620660?
The canonical SMILES for CID 175620660 is [B]c1ccc(C(C)CC)nc1.
What is the InChIKey of CID 175620660?
The InChIKey is WOOHSEHEUDZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN/c1-3-7(2)9-5-4-8(10)6-11-9/h4-7H,3H2,1-2H3.
What are the key properties of CID 175620660?
CID 175620660 has a molecular weight of 145.01 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175620660 is sourced from PubChem (CID 175620660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).