CID 156895593

C15H11BN2O3 — CID 156895593

IUPAC—
SMILES[B]c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21N
InChIInChI=1S/C15H11BN2O3/c16-7-4-5-8-11(6-7)21-15(20)9-2-1-3-10(17)12(9)13(19)14(8,15)18/h1-6,20H,17-18H2/t14-,15-/m1/s1
InChIKeyQCXWTCPLPQRIQU-HUUCEWRRSA-N
MW278.08 g/mol
LogP-0.35
Rot. Bonds

About CID 156895593

CID 156895593 (PubChem CID 156895593) has the molecular formula C15H11BN2O3 and a molecular weight of 278.08 g/mol.

Molecular Properties

Compound NameCID 156895593
PubChem CID156895593
Molecular FormulaC15H11BN2O3
Molecular Weight278.08 g/mol
Exact Mass278.09
IUPAC Name—
SMILES[B]c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21N
InChIInChI=1S/C15H11BN2O3/c16-7-4-5-8-11(6-7)21-15(20)9-2-1-3-10(17)12(9)13(19)14(8,15)18/h1-6,20H,17-18H2/t14-,15-/m1/s1
InChIKeyQCXWTCPLPQRIQU-HUUCEWRRSA-N
XLogP-0.35
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156895593?
The IUPAC name of CID 156895593 (CID 156895593) is not available.
What is the SMILES notation for CID 156895593?
The canonical SMILES for CID 156895593 is [B]c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21N.
What is the InChIKey of CID 156895593?
The InChIKey is QCXWTCPLPQRIQU-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H11BN2O3/c16-7-4-5-8-11(6-7)21-15(20)9-2-1-3-10(17)12(9)13(19)14(8,15)18/h1-6,20H,17-18H2/t14-,15-/m1/s1.
What are the key properties of CID 156895593?
CID 156895593 has a molecular weight of 278.08 g/mol, XLogP of -0.35, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156895593 is sourced from PubChem (CID 156895593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).