CID 59456999

C12H13BN4O3 — CID 59456999

IUPAC—
SMILES[B]C(=O)N[C@H]1CNc2ncccc2N(CC(C)=O)C1=O
InChIInChI=1S/C12H13BN4O3/c1-7(18)6-17-9-3-2-4-14-10(9)15-5-8(11(17)19)16-12(13)20/h2-4,8H,5-6H2,1H3,(H,14,15)(H,16,20)/t8-/m0/s1
InChIKeyHDSRKADHJXSGMM-QMMMGPOBSA-N
MW272.07 g/mol
LogP-0.32
Rot. Bonds3

About CID 59456999

CID 59456999 (PubChem CID 59456999) has the molecular formula C12H13BN4O3 and a molecular weight of 272.07 g/mol.

Molecular Properties

Compound NameCID 59456999
PubChem CID59456999
Molecular FormulaC12H13BN4O3
Molecular Weight272.07 g/mol
Exact Mass272.11
IUPAC Name—
SMILES[B]C(=O)N[C@H]1CNc2ncccc2N(CC(C)=O)C1=O
InChIInChI=1S/C12H13BN4O3/c1-7(18)6-17-9-3-2-4-14-10(9)15-5-8(11(17)19)16-12(13)20/h2-4,8H,5-6H2,1H3,(H,14,15)(H,16,20)/t8-/m0/s1
InChIKeyHDSRKADHJXSGMM-QMMMGPOBSA-N
XLogP-0.32
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59456999?
The IUPAC name of CID 59456999 (CID 59456999) is not available.
What is the SMILES notation for CID 59456999?
The canonical SMILES for CID 59456999 is [B]C(=O)N[C@H]1CNc2ncccc2N(CC(C)=O)C1=O.
What is the InChIKey of CID 59456999?
The InChIKey is HDSRKADHJXSGMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13BN4O3/c1-7(18)6-17-9-3-2-4-14-10(9)15-5-8(11(17)19)16-12(13)20/h2-4,8H,5-6H2,1H3,(H,14,15)(H,16,20)/t8-/m0/s1.
What are the key properties of CID 59456999?
CID 59456999 has a molecular weight of 272.07 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59456999 is sourced from PubChem (CID 59456999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).