CID 162381846

C7H11BN4O2 — CID 162381846

IUPAC—
SMILES[B]c1[nH]nc(NCCOC)c1C(N)=O
InChIInChI=1S/C7H11BN4O2/c1-14-3-2-10-7-4(6(9)13)5(8)11-12-7/h2-3H2,1H3,(H2,9,13)(H2,10,11,12)
InChIKeyIVFPAEOVLGOFTG-UHFFFAOYSA-N
MW194.00 g/mol
LogP-1.64
Rot. Bonds5

About CID 162381846

CID 162381846 (PubChem CID 162381846) has the molecular formula C7H11BN4O2 and a molecular weight of 194.00 g/mol.

Molecular Properties

Compound NameCID 162381846
PubChem CID162381846
Molecular FormulaC7H11BN4O2
Molecular Weight194.00 g/mol
Exact Mass194.10
IUPAC Name—
SMILES[B]c1[nH]nc(NCCOC)c1C(N)=O
InChIInChI=1S/C7H11BN4O2/c1-14-3-2-10-7-4(6(9)13)5(8)11-12-7/h2-3H2,1H3,(H2,9,13)(H2,10,11,12)
InChIKeyIVFPAEOVLGOFTG-UHFFFAOYSA-N
XLogP-1.64
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.00
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
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 162381846?
The IUPAC name of CID 162381846 (CID 162381846) is not available.
What is the SMILES notation for CID 162381846?
The canonical SMILES for CID 162381846 is [B]c1[nH]nc(NCCOC)c1C(N)=O.
What is the InChIKey of CID 162381846?
The InChIKey is IVFPAEOVLGOFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN4O2/c1-14-3-2-10-7-4(6(9)13)5(8)11-12-7/h2-3H2,1H3,(H2,9,13)(H2,10,11,12).
What are the key properties of CID 162381846?
CID 162381846 has a molecular weight of 194.00 g/mol, XLogP of -1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381846 is sourced from PubChem (CID 162381846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).