CID 165403865

C12H15BN4O3 — CID 165403865

IUPAC—
SMILES[B]C(O)(O)NC(=O)c1ccc(/C(N)=C/C=C(N)N)cc1
InChIInChI=1S/C12H15BN4O3/c13-12(19,20)17-11(18)8-3-1-7(2-4-8)9(14)5-6-10(15)16/h1-6,19-20H,14-16H2,(H,17,18)/b9-5-
InChIKeyKSAGEWBGIXDHOE-UITAMQMPSA-N
MW274.09 g/mol
LogP-1.76
Rot. Bonds4

About CID 165403865

CID 165403865 (PubChem CID 165403865) has the molecular formula C12H15BN4O3 and a molecular weight of 274.09 g/mol.

Molecular Properties

Compound NameCID 165403865
PubChem CID165403865
Molecular FormulaC12H15BN4O3
Molecular Weight274.09 g/mol
Exact Mass274.12
IUPAC Name—
SMILES[B]C(O)(O)NC(=O)c1ccc(/C(N)=C/C=C(N)N)cc1
InChIInChI=1S/C12H15BN4O3/c13-12(19,20)17-11(18)8-3-1-7(2-4-8)9(14)5-6-10(15)16/h1-6,19-20H,14-16H2,(H,17,18)/b9-5-
InChIKeyKSAGEWBGIXDHOE-UITAMQMPSA-N
XLogP-1.76
TPSA147.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.09
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165403865?
The IUPAC name of CID 165403865 (CID 165403865) is not available.
What is the SMILES notation for CID 165403865?
The canonical SMILES for CID 165403865 is [B]C(O)(O)NC(=O)c1ccc(/C(N)=C/C=C(N)N)cc1.
What is the InChIKey of CID 165403865?
The InChIKey is KSAGEWBGIXDHOE-UITAMQMPSA-N. The full InChI is InChI=1S/C12H15BN4O3/c13-12(19,20)17-11(18)8-3-1-7(2-4-8)9(14)5-6-10(15)16/h1-6,19-20H,14-16H2,(H,17,18)/b9-5-.
What are the key properties of CID 165403865?
CID 165403865 has a molecular weight of 274.09 g/mol, XLogP of -1.76, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165403865 is sourced from PubChem (CID 165403865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).