CID 174092577

C12H12B2N4 — CID 174092577

IUPAC—
SMILES[B]C1([B])c2cc(C)nn2-c2cccc(N)c2N1C
InChIInChI=1S/C12H12B2N4/c1-7-6-10-12(13,14)17(2)11-8(15)4-3-5-9(11)18(10)16-7/h3-6H,15H2,1-2H3
InChIKeyISKFQXDMDYXBHS-UHFFFAOYSA-N
MW233.88 g/mol
LogP0.66
Rot. Bonds

About CID 174092577

CID 174092577 (PubChem CID 174092577) has the molecular formula C12H12B2N4 and a molecular weight of 233.88 g/mol.

Molecular Properties

Compound NameCID 174092577
PubChem CID174092577
Molecular FormulaC12H12B2N4
Molecular Weight233.88 g/mol
Exact Mass234.12
IUPAC Name—
SMILES[B]C1([B])c2cc(C)nn2-c2cccc(N)c2N1C
InChIInChI=1S/C12H12B2N4/c1-7-6-10-12(13,14)17(2)11-8(15)4-3-5-9(11)18(10)16-7/h3-6H,15H2,1-2H3
InChIKeyISKFQXDMDYXBHS-UHFFFAOYSA-N
XLogP0.66
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.88
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 174092577?
The IUPAC name of CID 174092577 (CID 174092577) is not available.
What is the SMILES notation for CID 174092577?
The canonical SMILES for CID 174092577 is [B]C1([B])c2cc(C)nn2-c2cccc(N)c2N1C.
What is the InChIKey of CID 174092577?
The InChIKey is ISKFQXDMDYXBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12B2N4/c1-7-6-10-12(13,14)17(2)11-8(15)4-3-5-9(11)18(10)16-7/h3-6H,15H2,1-2H3.
What are the key properties of CID 174092577?
CID 174092577 has a molecular weight of 233.88 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092577 is sourced from PubChem (CID 174092577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).