CID 58140292

C9H14BN2O2 — CID 58140292

IUPAC—
SMILESN#CC(O)C(CC1CCC1)N[B]C=O
InChIInChI=1S/C9H14BN2O2/c11-5-9(14)8(12-10-6-13)4-7-2-1-3-7/h6-9,12,14H,1-4H2
InChIKeyHTEDWXSKQSCZFD-UHFFFAOYSA-N
MW193.04 g/mol
LogP-0.17
Rot. Bonds6

About CID 58140292

CID 58140292 (PubChem CID 58140292) has the molecular formula C9H14BN2O2 and a molecular weight of 193.04 g/mol.

Molecular Properties

Compound NameCID 58140292
PubChem CID58140292
Molecular FormulaC9H14BN2O2
Molecular Weight193.04 g/mol
Exact Mass193.11
IUPAC Name—
SMILESN#CC(O)C(CC1CCC1)N[B]C=O
InChIInChI=1S/C9H14BN2O2/c11-5-9(14)8(12-10-6-13)4-7-2-1-3-7/h6-9,12,14H,1-4H2
InChIKeyHTEDWXSKQSCZFD-UHFFFAOYSA-N
XLogP-0.17
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 58140292 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

CID 58140288
CID 58140288
tert-butyl N-[1-(azanylidyne(113C)methyl)-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 57385968
tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 94863793
2-(cyclobutylmethyl)-3-methylbutanenitrile
CID 116931782
[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamic acid
CID 91554374
1-cyano-2-cyclohexylethanesulfonic acid
CID 139523517
(2S)-2-cyclobutyl-2-hydroxyacetonitrile
CID 130129350
2-(2-cyclopentylacetyl)propanedinitrile
CID 112732082
CID 164806427
CID 164806427
4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid
CID 143738925
3-cyano-4-cyclohexylbutanehydrazide
CID 142496644
4-cyclohexyl-2-hydroxy-3-(methylamino)butanoic acid
CID 70425259

Frequently Asked Questions

What is the IUPAC name of CID 58140292?
The IUPAC name of CID 58140292 (CID 58140292) is not available.
What is the SMILES notation for CID 58140292?
The canonical SMILES for CID 58140292 is N#CC(O)C(CC1CCC1)N[B]C=O.
What is the InChIKey of CID 58140292?
The InChIKey is HTEDWXSKQSCZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN2O2/c11-5-9(14)8(12-10-6-13)4-7-2-1-3-7/h6-9,12,14H,1-4H2.
What are the key properties of CID 58140292?
CID 58140292 has a molecular weight of 193.04 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58140292 is sourced from PubChem (CID 58140292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).