CID 23545833

C8H12BN2P — CID 23545833

IUPAC—
SMILES[B]P(C)N(C)c1ccccc1N
InChIInChI=1S/C8H12BN2P/c1-11(12(2)9)8-6-4-3-5-7(8)10/h3-6H,10H2,1-2H3
InChIKeyMETMZTTVIRCUCU-UHFFFAOYSA-N
MW177.98 g/mol
LogP1.82
Rot. Bonds2

About CID 23545833

CID 23545833 (PubChem CID 23545833) has the molecular formula C8H12BN2P and a molecular weight of 177.98 g/mol.

Molecular Properties

Compound NameCID 23545833
PubChem CID23545833
Molecular FormulaC8H12BN2P
Molecular Weight177.98 g/mol
Exact Mass178.08
IUPAC Name—
SMILES[B]P(C)N(C)c1ccccc1N
InChIInChI=1S/C8H12BN2P/c1-11(12(2)9)8-6-4-3-5-7(8)10/h3-6H,10H2,1-2H3
InChIKeyMETMZTTVIRCUCU-UHFFFAOYSA-N
XLogP1.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.98
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 23545833?
The IUPAC name of CID 23545833 (CID 23545833) is not available.
What is the SMILES notation for CID 23545833?
The canonical SMILES for CID 23545833 is [B]P(C)N(C)c1ccccc1N.
What is the InChIKey of CID 23545833?
The InChIKey is METMZTTVIRCUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BN2P/c1-11(12(2)9)8-6-4-3-5-7(8)10/h3-6H,10H2,1-2H3.
What are the key properties of CID 23545833?
CID 23545833 has a molecular weight of 177.98 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23545833 is sourced from PubChem (CID 23545833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).