CID 58530102

C7H14BN2O — CID 58530102

IUPAC—
SMILESCNC1CCN([B]C=O)CC1
InChIInChI=1S/C7H14BN2O/c1-9-7-2-4-10(5-3-7)8-6-11/h6-7,9H,2-5H2,1H3
InChIKeyRQGKZABKMHALIJ-UHFFFAOYSA-N
MW153.01 g/mol
LogP-0.52
Rot. Bonds3

About CID 58530102

CID 58530102 (PubChem CID 58530102) has the molecular formula C7H14BN2O and a molecular weight of 153.01 g/mol.

Molecular Properties

Compound NameCID 58530102
PubChem CID58530102
Molecular FormulaC7H14BN2O
Molecular Weight153.01 g/mol
Exact Mass153.12
IUPAC Name—
SMILESCNC1CCN([B]C=O)CC1
InChIInChI=1S/C7H14BN2O/c1-9-7-2-4-10(5-3-7)8-6-11/h6-7,9H,2-5H2,1H3
InChIKeyRQGKZABKMHALIJ-UHFFFAOYSA-N
XLogP-0.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.01
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58530102?
The IUPAC name of CID 58530102 (CID 58530102) is not available.
What is the SMILES notation for CID 58530102?
The canonical SMILES for CID 58530102 is CNC1CCN([B]C=O)CC1.
What is the InChIKey of CID 58530102?
The InChIKey is RQGKZABKMHALIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BN2O/c1-9-7-2-4-10(5-3-7)8-6-11/h6-7,9H,2-5H2,1H3.
What are the key properties of CID 58530102?
CID 58530102 has a molecular weight of 153.01 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530102 is sourced from PubChem (CID 58530102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).