CID 174019558

C10H12BN3 — CID 174019558

IUPAC—
SMILES[B]c1ccc(CN(C)C)n2ccnc12
InChIInChI=1S/C10H12BN3/c1-13(2)7-8-3-4-9(11)10-12-5-6-14(8)10/h3-6H,7H2,1-2H3
InChIKeyPPGKLLWMFYPQQN-UHFFFAOYSA-N
MW185.04 g/mol
LogP0.19
Rot. Bonds2

About CID 174019558

CID 174019558 (PubChem CID 174019558) has the molecular formula C10H12BN3 and a molecular weight of 185.04 g/mol.

Molecular Properties

Compound NameCID 174019558
PubChem CID174019558
Molecular FormulaC10H12BN3
Molecular Weight185.04 g/mol
Exact Mass185.11
IUPAC Name—
SMILES[B]c1ccc(CN(C)C)n2ccnc12
InChIInChI=1S/C10H12BN3/c1-13(2)7-8-3-4-9(11)10-12-5-6-14(8)10/h3-6H,7H2,1-2H3
InChIKeyPPGKLLWMFYPQQN-UHFFFAOYSA-N
XLogP0.19
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.04
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174019558?
The IUPAC name of CID 174019558 (CID 174019558) is not available.
What is the SMILES notation for CID 174019558?
The canonical SMILES for CID 174019558 is [B]c1ccc(CN(C)C)n2ccnc12.
What is the InChIKey of CID 174019558?
The InChIKey is PPGKLLWMFYPQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BN3/c1-13(2)7-8-3-4-9(11)10-12-5-6-14(8)10/h3-6H,7H2,1-2H3.
What are the key properties of CID 174019558?
CID 174019558 has a molecular weight of 185.04 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174019558 is sourced from PubChem (CID 174019558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).