CID 175946212

C14H13BClN — CID 175946212

IUPAC—
SMILES[B]c1cc[n+](Cc2ccc(C=C)cc2)cc1.[Cl-]
InChIInChI=1S/C14H13BN.ClH/c1-2-12-3-5-13(6-4-12)11-16-9-7-14(15)8-10-16;/h2-10H,1,11H2;1H/q+1;/p-1
InChIKeyPKYSCRDVLDNDIM-UHFFFAOYSA-M
MW241.53 g/mol
LogP-1.54
Rot. Bonds3

About CID 175946212

CID 175946212 (PubChem CID 175946212) has the molecular formula C14H13BClN and a molecular weight of 241.53 g/mol.

Molecular Properties

Compound NameCID 175946212
PubChem CID175946212
Molecular FormulaC14H13BClN
Molecular Weight241.53 g/mol
Exact Mass241.08
IUPAC Name—
SMILES[B]c1cc[n+](Cc2ccc(C=C)cc2)cc1.[Cl-]
InChIInChI=1S/C14H13BN.ClH/c1-2-12-3-5-13(6-4-12)11-16-9-7-14(15)8-10-16;/h2-10H,1,11H2;1H/q+1;/p-1
InChIKeyPKYSCRDVLDNDIM-UHFFFAOYSA-M
XLogP-1.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.53
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175946212?
The IUPAC name of CID 175946212 (CID 175946212) is not available.
What is the SMILES notation for CID 175946212?
The canonical SMILES for CID 175946212 is [B]c1cc[n+](Cc2ccc(C=C)cc2)cc1.[Cl-].
What is the InChIKey of CID 175946212?
The InChIKey is PKYSCRDVLDNDIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13BN.ClH/c1-2-12-3-5-13(6-4-12)11-16-9-7-14(15)8-10-16;/h2-10H,1,11H2;1H/q+1;/p-1.
What are the key properties of CID 175946212?
CID 175946212 has a molecular weight of 241.53 g/mol, XLogP of -1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175946212 is sourced from PubChem (CID 175946212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).