CID 70943586

C12H18BN4O6 — CID 70943586

IUPAC—
SMILESCc1cn(CC(=O)N(CC[B]OCN)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18BN4O6/c1-8-4-17(12(22)15-11(8)21)5-9(18)16(6-10(19)20)3-2-13-23-7-14/h4H,2-3,5-7,14H2,1H3,(H,19,20)(H,15,21,22)
InChIKeyUZFYEPRRMHODQM-UHFFFAOYSA-N
MW325.11 g/mol
LogP-2.27
Rot. Bonds9

About CID 70943586

CID 70943586 (PubChem CID 70943586) has the molecular formula C12H18BN4O6 and a molecular weight of 325.11 g/mol.

Molecular Properties

Compound NameCID 70943586
PubChem CID70943586
Molecular FormulaC12H18BN4O6
Molecular Weight325.11 g/mol
Exact Mass325.13
IUPAC Name—
SMILESCc1cn(CC(=O)N(CC[B]OCN)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18BN4O6/c1-8-4-17(12(22)15-11(8)21)5-9(18)16(6-10(19)20)3-2-13-23-7-14/h4H,2-3,5-7,14H2,1H3,(H,19,20)(H,15,21,22)
InChIKeyUZFYEPRRMHODQM-UHFFFAOYSA-N
XLogP-2.27
TPSA147.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70943586?
The IUPAC name of CID 70943586 (CID 70943586) is not available.
What is the SMILES notation for CID 70943586?
The canonical SMILES for CID 70943586 is Cc1cn(CC(=O)N(CC[B]OCN)CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of CID 70943586?
The InChIKey is UZFYEPRRMHODQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN4O6/c1-8-4-17(12(22)15-11(8)21)5-9(18)16(6-10(19)20)3-2-13-23-7-14/h4H,2-3,5-7,14H2,1H3,(H,19,20)(H,15,21,22).
What are the key properties of CID 70943586?
CID 70943586 has a molecular weight of 325.11 g/mol, XLogP of -2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70943586 is sourced from PubChem (CID 70943586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).