CID 163955972

C15H19BClN2O — CID 163955972

IUPAC—
SMILESC=CCCCc1nc2c(c(=O)n1CCCC)C=C(Cl)[B]2
InChIInChI=1S/C15H19BClN2O/c1-3-5-7-8-13-18-14-11(10-12(17)16-14)15(20)19(13)9-6-4-2/h3,10H,1,4-9H2,2H3
InChIKeyUVNIODMMIBYUKD-UHFFFAOYSA-N
MW289.59 g/mol
LogP2.43
Rot. Bonds7

About CID 163955972

CID 163955972 (PubChem CID 163955972) has the molecular formula C15H19BClN2O and a molecular weight of 289.59 g/mol.

Molecular Properties

Compound NameCID 163955972
PubChem CID163955972
Molecular FormulaC15H19BClN2O
Molecular Weight289.59 g/mol
Exact Mass289.13
IUPAC Name—
SMILESC=CCCCc1nc2c(c(=O)n1CCCC)C=C(Cl)[B]2
InChIInChI=1S/C15H19BClN2O/c1-3-5-7-8-13-18-14-11(10-12(17)16-14)15(20)19(13)9-6-4-2/h3,10H,1,4-9H2,2H3
InChIKeyUVNIODMMIBYUKD-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163955972?
The IUPAC name of CID 163955972 (CID 163955972) is not available.
What is the SMILES notation for CID 163955972?
The canonical SMILES for CID 163955972 is C=CCCCc1nc2c(c(=O)n1CCCC)C=C(Cl)[B]2.
What is the InChIKey of CID 163955972?
The InChIKey is UVNIODMMIBYUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClN2O/c1-3-5-7-8-13-18-14-11(10-12(17)16-14)15(20)19(13)9-6-4-2/h3,10H,1,4-9H2,2H3.
What are the key properties of CID 163955972?
CID 163955972 has a molecular weight of 289.59 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163955972 is sourced from PubChem (CID 163955972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).