CID 89108510

C12H21BN4O4 — CID 89108510

IUPAC—
SMILES[B]C(=O)NCCC(=O)NC(CCCCNC(C)=O)C(N)=O
InChIInChI=1S/C12H21BN4O4/c1-8(18)15-6-3-2-4-9(11(14)20)17-10(19)5-7-16-12(13)21/h9H,2-7H2,1H3,(H2,14,20)(H,15,18)(H,16,21)(H,17,19)
InChIKeyWSNOGBZHKXXULE-UHFFFAOYSA-N
MW296.14 g/mol
LogP-1.47
Rot. Bonds10

About CID 89108510

CID 89108510 (PubChem CID 89108510) has the molecular formula C12H21BN4O4 and a molecular weight of 296.14 g/mol.

Molecular Properties

Compound NameCID 89108510
PubChem CID89108510
Molecular FormulaC12H21BN4O4
Molecular Weight296.14 g/mol
Exact Mass296.17
IUPAC Name—
SMILES[B]C(=O)NCCC(=O)NC(CCCCNC(C)=O)C(N)=O
InChIInChI=1S/C12H21BN4O4/c1-8(18)15-6-3-2-4-9(11(14)20)17-10(19)5-7-16-12(13)21/h9H,2-7H2,1H3,(H2,14,20)(H,15,18)(H,16,21)(H,17,19)
InChIKeyWSNOGBZHKXXULE-UHFFFAOYSA-N
XLogP-1.47
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89108510?
The IUPAC name of CID 89108510 (CID 89108510) is not available.
What is the SMILES notation for CID 89108510?
The canonical SMILES for CID 89108510 is [B]C(=O)NCCC(=O)NC(CCCCNC(C)=O)C(N)=O.
What is the InChIKey of CID 89108510?
The InChIKey is WSNOGBZHKXXULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN4O4/c1-8(18)15-6-3-2-4-9(11(14)20)17-10(19)5-7-16-12(13)21/h9H,2-7H2,1H3,(H2,14,20)(H,15,18)(H,16,21)(H,17,19).
What are the key properties of CID 89108510?
CID 89108510 has a molecular weight of 296.14 g/mol, XLogP of -1.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89108510 is sourced from PubChem (CID 89108510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).