CID 135010027

C13H12BNO4 — CID 135010027

IUPAC—
SMILES[B][C@H]1C[C@@H](O)[C@@H](CN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C13H12BNO4/c14-11-5-9(16)10(19-11)6-15-12(17)7-3-1-2-4-8(7)13(15)18/h1-4,9-11,16H,5-6H2/t9-,10-,11-/m1/s1
InChIKeyFEFWROMHUQTNLR-GMTAPVOTSA-N
MW257.05 g/mol
LogP-0.07
Rot. Bonds2

About CID 135010027

CID 135010027 (PubChem CID 135010027) has the molecular formula C13H12BNO4 and a molecular weight of 257.05 g/mol.

Molecular Properties

Compound NameCID 135010027
PubChem CID135010027
Molecular FormulaC13H12BNO4
Molecular Weight257.05 g/mol
Exact Mass257.09
IUPAC Name—
SMILES[B][C@H]1C[C@@H](O)[C@@H](CN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C13H12BNO4/c14-11-5-9(16)10(19-11)6-15-12(17)7-3-1-2-4-8(7)13(15)18/h1-4,9-11,16H,5-6H2/t9-,10-,11-/m1/s1
InChIKeyFEFWROMHUQTNLR-GMTAPVOTSA-N
XLogP-0.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
CID 99693408
ethyl 4-[(2R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyoxolan-2-yl]imidazole-1-carboxylate
CID 10738848
[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate
CID 54408560
2-[[(3aR,4R,6R,6aR)-2,2-diethyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]isoindole-1,3-dione
CID 72700807
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
2-[2-[(2S,4R,6S)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione
CID 25211439
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79420634
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119

Frequently Asked Questions

What is the IUPAC name of CID 135010027?
The IUPAC name of CID 135010027 (CID 135010027) is not available.
What is the SMILES notation for CID 135010027?
The canonical SMILES for CID 135010027 is [B][C@H]1C[C@@H](O)[C@@H](CN2C(=O)c3ccccc3C2=O)O1.
What is the InChIKey of CID 135010027?
The InChIKey is FEFWROMHUQTNLR-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H12BNO4/c14-11-5-9(16)10(19-11)6-15-12(17)7-3-1-2-4-8(7)13(15)18/h1-4,9-11,16H,5-6H2/t9-,10-,11-/m1/s1.
What are the key properties of CID 135010027?
CID 135010027 has a molecular weight of 257.05 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135010027 is sourced from PubChem (CID 135010027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).