(2-borono-5-pyridin-3-ylphenyl)carbamic acid

C12H11BN2O4 — CID 175306563

IUPAC(2-borono-5-pyridin-3-ylphenyl)carbamic acid
SMILESO=C(O)Nc1cc(-c2cccnc2)ccc1B(O)O
InChIInChI=1S/C12H11BN2O4/c16-12(17)15-11-6-8(3-4-10(11)13(18)19)9-2-1-5-14-7-9/h1-7,15,18-19H,(H,16,17)
InChIKeyCXUQDUIVLCNGHU-UHFFFAOYSA-N
MW258.04 g/mol
LogP0.52
Rot. Bonds3

About (2-borono-5-pyridin-3-ylphenyl)carbamic acid

(2-borono-5-pyridin-3-ylphenyl)carbamic acid (PubChem CID 175306563) has the molecular formula C12H11BN2O4 and a molecular weight of 258.04 g/mol. Its IUPAC name is (2-borono-5-pyridin-3-ylphenyl)carbamic acid.

Molecular Properties

Compound Name(2-borono-5-pyridin-3-ylphenyl)carbamic acid
PubChem CID175306563
Molecular FormulaC12H11BN2O4
Molecular Weight258.04 g/mol
Exact Mass258.08
IUPAC Name(2-borono-5-pyridin-3-ylphenyl)carbamic acid
SMILESO=C(O)Nc1cc(-c2cccnc2)ccc1B(O)O
InChIInChI=1S/C12H11BN2O4/c16-12(17)15-11-6-8(3-4-10(11)13(18)19)9-2-1-5-14-7-9/h1-7,15,18-19H,(H,16,17)
InChIKeyCXUQDUIVLCNGHU-UHFFFAOYSA-N
XLogP0.52
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-borono-5-pyridin-3-ylphenyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-pyridin-3-ylphenyl)carbamic acid
CID 174385651
N-(2-methyl-5-pyridin-3-yl-3-pyridinyl)acetamide
CID 176579518
3-pyridin-3-ylbenzoic acid
CID 2795575
(2-methyl-5-pyridin-3-ylphenyl)hydrazine
CID 54381341
1-(2-hydroxy-5-pyridin-3-ylphenyl)ethanone
CID 148842399
1-(2-methyl-4-pyridin-3-ylphenyl)ethanone
CID 20716212
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
5-methyl-1-[(2-methyl-5-pyridin-3-ylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122103026
5-[(4-pyridin-3-ylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 146021058
2-acetyloxy-5-pyridin-3-ylbenzoic acid
CID 66990214
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475

Frequently Asked Questions

What is the IUPAC name of (2-borono-5-pyridin-3-ylphenyl)carbamic acid?
The IUPAC name of (2-borono-5-pyridin-3-ylphenyl)carbamic acid (CID 175306563) is (2-borono-5-pyridin-3-ylphenyl)carbamic acid.
What is the SMILES notation for (2-borono-5-pyridin-3-ylphenyl)carbamic acid?
The canonical SMILES for (2-borono-5-pyridin-3-ylphenyl)carbamic acid is O=C(O)Nc1cc(-c2cccnc2)ccc1B(O)O.
What is the InChIKey of (2-borono-5-pyridin-3-ylphenyl)carbamic acid?
The InChIKey is CXUQDUIVLCNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O4/c16-12(17)15-11-6-8(3-4-10(11)13(18)19)9-2-1-5-14-7-9/h1-7,15,18-19H,(H,16,17).
What are the key properties of (2-borono-5-pyridin-3-ylphenyl)carbamic acid?
(2-borono-5-pyridin-3-ylphenyl)carbamic acid has a molecular weight of 258.04 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-borono-5-pyridin-3-ylphenyl)carbamic acid is sourced from PubChem (CID 175306563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).