CID 58589580

C2H4BNO2 — CID 58589580

IUPAC—
SMILES[B]C(=O)NCO
InChIInChI=1S/C2H4BNO2/c3-2(6)4-1-5/h5H,1H2,(H,4,6)
InChIKeyDJZNVRFIYFODQC-UHFFFAOYSA-N
MW84.87 g/mol
LogP-1.19
Rot. Bonds1

About CID 58589580

CID 58589580 (PubChem CID 58589580) has the molecular formula C2H4BNO2 and a molecular weight of 84.87 g/mol.

Molecular Properties

Compound NameCID 58589580
PubChem CID58589580
Molecular FormulaC2H4BNO2
Molecular Weight84.87 g/mol
Exact Mass85.03
IUPAC Name—
SMILES[B]C(=O)NCO
InChIInChI=1S/C2H4BNO2/c3-2(6)4-1-5/h5H,1H2,(H,4,6)
InChIKeyDJZNVRFIYFODQC-UHFFFAOYSA-N
XLogP-1.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.87
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 158808417
CID 22943737
CID 22943737
1,3-bis(hydroxymethyl)urea;hexanedioic acid
CID 157354284
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
4-hydroxy-N-(hydroxymethyl)-2-methylidenebutanamide
CID 91244020

Frequently Asked Questions

What is the IUPAC name of CID 58589580?
The IUPAC name of CID 58589580 (CID 58589580) is not available.
What is the SMILES notation for CID 58589580?
The canonical SMILES for CID 58589580 is [B]C(=O)NCO.
What is the InChIKey of CID 58589580?
The InChIKey is DJZNVRFIYFODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BNO2/c3-2(6)4-1-5/h5H,1H2,(H,4,6).
What are the key properties of CID 58589580?
CID 58589580 has a molecular weight of 84.87 g/mol, XLogP of -1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58589580 is sourced from PubChem (CID 58589580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).