CID 176974593

C9H9BIN2P — CID 176974593

IUPAC—
SMILES[B]c1c(C)c(C)cc2c1cnn2PI
InChIInChI=1S/C9H9BIN2P/c1-5-3-8-7(9(10)6(5)2)4-12-13(8)14-11/h3-4,14H,1-2H3
InChIKeyBTLIEZSWBLPKKO-UHFFFAOYSA-N
MW313.88 g/mol
LogP2.24
Rot. Bonds1

About CID 176974593

CID 176974593 (PubChem CID 176974593) has the molecular formula C9H9BIN2P and a molecular weight of 313.88 g/mol.

Molecular Properties

Compound NameCID 176974593
PubChem CID176974593
Molecular FormulaC9H9BIN2P
Molecular Weight313.88 g/mol
Exact Mass313.96
IUPAC Name—
SMILES[B]c1c(C)c(C)cc2c1cnn2PI
InChIInChI=1S/C9H9BIN2P/c1-5-3-8-7(9(10)6(5)2)4-12-13(8)14-11/h3-4,14H,1-2H3
InChIKeyBTLIEZSWBLPKKO-UHFFFAOYSA-N
XLogP2.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176974593?
The IUPAC name of CID 176974593 (CID 176974593) is not available.
What is the SMILES notation for CID 176974593?
The canonical SMILES for CID 176974593 is [B]c1c(C)c(C)cc2c1cnn2PI.
What is the InChIKey of CID 176974593?
The InChIKey is BTLIEZSWBLPKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BIN2P/c1-5-3-8-7(9(10)6(5)2)4-12-13(8)14-11/h3-4,14H,1-2H3.
What are the key properties of CID 176974593?
CID 176974593 has a molecular weight of 313.88 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176974593 is sourced from PubChem (CID 176974593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).