CID 178036338

C4H9BN2O — CID 178036338

IUPAC—
SMILES[B]NC(C)CC(N)=O
InChIInChI=1S/C4H9BN2O/c1-3(7-5)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8)
InChIKeyZJNZLPCKLGZMLG-UHFFFAOYSA-N
MW111.94 g/mol
LogP-1.08
Rot. Bonds3

About CID 178036338

CID 178036338 (PubChem CID 178036338) has the molecular formula C4H9BN2O and a molecular weight of 111.94 g/mol.

Molecular Properties

Compound NameCID 178036338
PubChem CID178036338
Molecular FormulaC4H9BN2O
Molecular Weight111.94 g/mol
Exact Mass112.08
IUPAC Name—
SMILES[B]NC(C)CC(N)=O
InChIInChI=1S/C4H9BN2O/c1-3(7-5)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8)
InChIKeyZJNZLPCKLGZMLG-UHFFFAOYSA-N
XLogP-1.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.94
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)butanamide
CID 18792210
3-(2-methylpropylamino)butanamide
CID 90751378
3-(propylamino)butanamide
CID 54855476
3-methylbutanamide
CID 87933309
3-[(3-amino-3-hydroxyiminopropanoyl)amino]butanamide
CID 104870493
propan-2-yl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 116657976
3-(methylcarbamothioylamino)butanamide
CID 116510284
(3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-acetamidobutanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanamide
CID 100933689
methyl 2-[[(2R)-4-amino-4-oxobutan-2-yl]amino]acetate
CID 124671422
3-(tert-butylcarbamoylamino)butanamide
CID 115695141
3-(diethylcarbamoylamino)butanamide
CID 115650436
(3S)-3-aminobutanamide;hydrochloride
CID 57478871

Frequently Asked Questions

What is the IUPAC name of CID 178036338?
The IUPAC name of CID 178036338 (CID 178036338) is not available.
What is the SMILES notation for CID 178036338?
The canonical SMILES for CID 178036338 is [B]NC(C)CC(N)=O.
What is the InChIKey of CID 178036338?
The InChIKey is ZJNZLPCKLGZMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BN2O/c1-3(7-5)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8).
What are the key properties of CID 178036338?
CID 178036338 has a molecular weight of 111.94 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178036338 is sourced from PubChem (CID 178036338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).