CID 58016260

C9H14BNO3 — CID 58016260

IUPAC—
SMILES[B]N1C(=O)CC(C)C1CCCC(=O)O
InChIInChI=1S/C9H14BNO3/c1-6-5-8(12)11(10)7(6)3-2-4-9(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyQTRKDYWDQMDSBK-UHFFFAOYSA-N
MW195.03 g/mol
LogP0.56
Rot. Bonds4

About CID 58016260

CID 58016260 (PubChem CID 58016260) has the molecular formula C9H14BNO3 and a molecular weight of 195.03 g/mol.

Molecular Properties

Compound NameCID 58016260
PubChem CID58016260
Molecular FormulaC9H14BNO3
Molecular Weight195.03 g/mol
Exact Mass195.11
IUPAC Name—
SMILES[B]N1C(=O)CC(C)C1CCCC(=O)O
InChIInChI=1S/C9H14BNO3/c1-6-5-8(12)11(10)7(6)3-2-4-9(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyQTRKDYWDQMDSBK-UHFFFAOYSA-N
XLogP0.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-5-pentylpyrrolidin-2-one
CID 138496527
2-(4-methyl-2,6-dioxopiperidin-1-yl)pentanedioic acid
CID 62933790
4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid
CID 130198008
5-(3-methyl-5-oxo-4H-pyrazol-1-yl)pentanoic acid
CID 23362702
2,4-dimethyl-6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 55057746
7-[(2R)-2-(methoxymethyl)-4-oxoazetidin-1-yl]heptanoic acid
CID 58014306
10-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)decanoic acid
CID 18790434
5-(4-amino-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168700114
5-(2,7-dioxoazepan-1-yl)hexanoic acid
CID 82846685
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
CID 168709291
7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid
CID 20563083
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
CID 171432322

Frequently Asked Questions

What is the IUPAC name of CID 58016260?
The IUPAC name of CID 58016260 (CID 58016260) is not available.
What is the SMILES notation for CID 58016260?
The canonical SMILES for CID 58016260 is [B]N1C(=O)CC(C)C1CCCC(=O)O.
What is the InChIKey of CID 58016260?
The InChIKey is QTRKDYWDQMDSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO3/c1-6-5-8(12)11(10)7(6)3-2-4-9(13)14/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of CID 58016260?
CID 58016260 has a molecular weight of 195.03 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58016260 is sourced from PubChem (CID 58016260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).