CID 57280608

C5H13BN2 — CID 57280608

IUPAC—
SMILES[B]C(CCN)N(C)C
InChIInChI=1S/C5H13BN2/c1-8(2)5(6)3-4-7/h5H,3-4,7H2,1-2H3
InChIKeyFSCYSPXOJSNDQC-UHFFFAOYSA-N
MW111.98 g/mol
LogP-0.61
Rot. Bonds3

About CID 57280608

CID 57280608 (PubChem CID 57280608) has the molecular formula C5H13BN2 and a molecular weight of 111.98 g/mol.

Molecular Properties

Compound NameCID 57280608
PubChem CID57280608
Molecular FormulaC5H13BN2
Molecular Weight111.98 g/mol
Exact Mass112.12
IUPAC Name—
SMILES[B]C(CCN)N(C)C
InChIInChI=1S/C5H13BN2/c1-8(2)5(6)3-4-7/h5H,3-4,7H2,1-2H3
InChIKeyFSCYSPXOJSNDQC-UHFFFAOYSA-N
XLogP-0.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.98
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57280608?
The IUPAC name of CID 57280608 (CID 57280608) is not available.
What is the SMILES notation for CID 57280608?
The canonical SMILES for CID 57280608 is [B]C(CCN)N(C)C.
What is the InChIKey of CID 57280608?
The InChIKey is FSCYSPXOJSNDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BN2/c1-8(2)5(6)3-4-7/h5H,3-4,7H2,1-2H3.
What are the key properties of CID 57280608?
CID 57280608 has a molecular weight of 111.98 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57280608 is sourced from PubChem (CID 57280608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).