CID 91559537

C13H10BN2O2 — CID 91559537

IUPAC—
SMILESO=C(Nc1ccc2c(c1)[B]OC2)c1ccccn1
InChIInChI=1S/C13H10BN2O2/c17-13(12-3-1-2-6-15-12)16-10-5-4-9-8-18-14-11(9)7-10/h1-7H,8H2,(H,16,17)
InChIKeyXEKHHWBZNQZGBC-UHFFFAOYSA-N
MW237.05 g/mol
LogP1.11
Rot. Bonds2

About CID 91559537

CID 91559537 (PubChem CID 91559537) has the molecular formula C13H10BN2O2 and a molecular weight of 237.05 g/mol.

Molecular Properties

Compound NameCID 91559537
PubChem CID91559537
Molecular FormulaC13H10BN2O2
Molecular Weight237.05 g/mol
Exact Mass237.08
IUPAC Name—
SMILESO=C(Nc1ccc2c(c1)[B]OC2)c1ccccn1
InChIInChI=1S/C13H10BN2O2/c17-13(12-3-1-2-6-15-12)16-10-5-4-9-8-18-14-11(9)7-10/h1-7H,8H2,(H,16,17)
InChIKeyXEKHHWBZNQZGBC-UHFFFAOYSA-N
XLogP1.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(9H-fluoren-2-yl)pyridine-2-carboxamide
CID 24637018
N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 2571943
N-(3-amino-4-methylphenyl)pyridine-2-carboxamide
CID 24707912
N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyridine-2-carboxamide
CID 56587899
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(pyridine-2-carbonylamino)phenyl]oxamide
CID 3220639
4-(pyridine-2-carbonylamino)benzoic acid
CID 16770258
N-(4-oxochromen-6-yl)pyridine-2-carboxamide
CID 71946793
N-(4-benzoylphenyl)pyridine-2-carboxamide
CID 157248993
N-(3,5-dichloro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 82884387
N-(4-pyridin-2-ylphenyl)pyridine-2-carboxamide
CID 110461625
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 110744724

Frequently Asked Questions

What is the IUPAC name of CID 91559537?
The IUPAC name of CID 91559537 (CID 91559537) is not available.
What is the SMILES notation for CID 91559537?
The canonical SMILES for CID 91559537 is O=C(Nc1ccc2c(c1)[B]OC2)c1ccccn1.
What is the InChIKey of CID 91559537?
The InChIKey is XEKHHWBZNQZGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BN2O2/c17-13(12-3-1-2-6-15-12)16-10-5-4-9-8-18-14-11(9)7-10/h1-7H,8H2,(H,16,17).
What are the key properties of CID 91559537?
CID 91559537 has a molecular weight of 237.05 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91559537 is sourced from PubChem (CID 91559537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).