CID 174070386

C4H6BNO2 — CID 174070386

IUPAC—
SMILES[B]/C(=C\O)C(=O)NC
InChIInChI=1S/C4H6BNO2/c1-6-4(8)3(5)2-7/h2,7H,1H3,(H,6,8)/b3-2-
InChIKeyIRLDIKNVMMUQCH-IHWYPQMZSA-N
MW110.91 g/mol
LogP-0.70
Rot. Bonds1

About CID 174070386

CID 174070386 (PubChem CID 174070386) has the molecular formula C4H6BNO2 and a molecular weight of 110.91 g/mol.

Molecular Properties

Compound NameCID 174070386
PubChem CID174070386
Molecular FormulaC4H6BNO2
Molecular Weight110.91 g/mol
Exact Mass111.05
IUPAC Name—
SMILES[B]/C(=C\O)C(=O)NC
InChIInChI=1S/C4H6BNO2/c1-6-4(8)3(5)2-7/h2,7H,1H3,(H,6,8)/b3-2-
InChIKeyIRLDIKNVMMUQCH-IHWYPQMZSA-N
XLogP-0.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.91
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 174070386 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

N,N'-di((113C)methyl)oxamide
CID 169438737
CID 22943737
CID 22943737
(Z)-N-methyl-2-(methylamino)but-2-enamide
CID 88684309
2-fluoro-N-methylbut-2-enamide
CID 76578732
tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate
CID 148841237
(Z)-3-(methanethioylamino)-N,2-dimethylprop-2-enamide
CID 142896016
ethane;N'-methyloxamide
CID 176938398
3-hydroxy-N-methyl-2-oxopropanamide
CID 88958947
N,2-dimethylprop-2-enamide;ethane
CID 142291054
N-methyl-2-methylidenepent-3-enamide
CID 123693857
(Z)-3-acetamido-N,2-dimethylprop-2-enamide
CID 146549969
N,N'-dimethylbut-2-enediamide
CID 54344026

Frequently Asked Questions

What is the IUPAC name of CID 174070386?
The IUPAC name of CID 174070386 (CID 174070386) is not available.
What is the SMILES notation for CID 174070386?
The canonical SMILES for CID 174070386 is [B]/C(=C\O)C(=O)NC.
What is the InChIKey of CID 174070386?
The InChIKey is IRLDIKNVMMUQCH-IHWYPQMZSA-N. The full InChI is InChI=1S/C4H6BNO2/c1-6-4(8)3(5)2-7/h2,7H,1H3,(H,6,8)/b3-2-.
What are the key properties of CID 174070386?
CID 174070386 has a molecular weight of 110.91 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174070386 is sourced from PubChem (CID 174070386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).