CID 91242896

C9H11BN2O5 — CID 91242896

IUPAC—
SMILES[B]CC(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11BN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-2,14-15H,3-5H2,(H,11,13)
InChIKeyNAYXWEBPLIDQFH-UHFFFAOYSA-N
MW238.01 g/mol
LogP-1.05
Rot. Bonds5

About CID 91242896

CID 91242896 (PubChem CID 91242896) has the molecular formula C9H11BN2O5 and a molecular weight of 238.01 g/mol.

Molecular Properties

Compound NameCID 91242896
PubChem CID91242896
Molecular FormulaC9H11BN2O5
Molecular Weight238.01 g/mol
Exact Mass238.08
IUPAC Name—
SMILES[B]CC(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11BN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-2,14-15H,3-5H2,(H,11,13)
InChIKeyNAYXWEBPLIDQFH-UHFFFAOYSA-N
XLogP-1.05
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.01
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate
CID 91538972
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate
CID 54319212
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) 5-oxo-5-(prop-2-enylamino)pentanoate
CID 91221904
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate
CID 123337702
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123204234
(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate
CID 123990635
(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate
CID 123865227

Frequently Asked Questions

What is the IUPAC name of CID 91242896?
The IUPAC name of CID 91242896 (CID 91242896) is not available.
What is the SMILES notation for CID 91242896?
The canonical SMILES for CID 91242896 is [B]CC(=O)NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of CID 91242896?
The InChIKey is NAYXWEBPLIDQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN2O5/c10-5-6(13)11-4-3-9(16)17-12-7(14)1-2-8(12)15/h1-2,14-15H,3-5H2,(H,11,13).
What are the key properties of CID 91242896?
CID 91242896 has a molecular weight of 238.01 g/mol, XLogP of -1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91242896 is sourced from PubChem (CID 91242896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).