CID 54428300

C7H13BN2O2 — CID 54428300

IUPAC—
SMILES[B]CC(=O)N(CC=O)CCCN
InChIInChI=1S/C7H13BN2O2/c8-6-7(12)10(4-5-11)3-1-2-9/h5H,1-4,6,9H2
InChIKeyOVGDJQWKZSVXDM-UHFFFAOYSA-N
MW168.01 g/mol
LogP-1.05
Rot. Bonds6

About CID 54428300

CID 54428300 (PubChem CID 54428300) has the molecular formula C7H13BN2O2 and a molecular weight of 168.01 g/mol.

Molecular Properties

Compound NameCID 54428300
PubChem CID54428300
Molecular FormulaC7H13BN2O2
Molecular Weight168.01 g/mol
Exact Mass168.11
IUPAC Name—
SMILES[B]CC(=O)N(CC=O)CCCN
InChIInChI=1S/C7H13BN2O2/c8-6-7(12)10(4-5-11)3-1-2-9/h5H,1-4,6,9H2
InChIKeyOVGDJQWKZSVXDM-UHFFFAOYSA-N
XLogP-1.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.01
LogP ≤ 5-1.05
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 54428300?
The IUPAC name of CID 54428300 (CID 54428300) is not available.
What is the SMILES notation for CID 54428300?
The canonical SMILES for CID 54428300 is [B]CC(=O)N(CC=O)CCCN.
What is the InChIKey of CID 54428300?
The InChIKey is OVGDJQWKZSVXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BN2O2/c8-6-7(12)10(4-5-11)3-1-2-9/h5H,1-4,6,9H2.
What are the key properties of CID 54428300?
CID 54428300 has a molecular weight of 168.01 g/mol, XLogP of -1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54428300 is sourced from PubChem (CID 54428300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).