CID 168999054

C14H17B2N3O6 — CID 168999054

IUPAC—
SMILES[B]C1([B])Cc2ncc([N+](=O)[O-])cc2C(O)(CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17B2N3O6/c1-12(2,3)25-11(21)18-13(22,7-20)9-4-8(19(23)24)6-17-10(9)5-14(18,15)16/h4,6,20,22H,5,7H2,1-3H3
InChIKeyVYNHRIJCSLHQDR-UHFFFAOYSA-N
MW344.93 g/mol
LogP-0.09
Rot. Bonds2

About CID 168999054

CID 168999054 (PubChem CID 168999054) has the molecular formula C14H17B2N3O6 and a molecular weight of 344.93 g/mol.

Molecular Properties

Compound NameCID 168999054
PubChem CID168999054
Molecular FormulaC14H17B2N3O6
Molecular Weight344.93 g/mol
Exact Mass345.13
IUPAC Name—
SMILES[B]C1([B])Cc2ncc([N+](=O)[O-])cc2C(O)(CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17B2N3O6/c1-12(2,3)25-11(21)18-13(22,7-20)9-4-8(19(23)24)6-17-10(9)5-14(18,15)16/h4,6,20,22H,5,7H2,1-3H3
InChIKeyVYNHRIJCSLHQDR-UHFFFAOYSA-N
XLogP-0.09
TPSA126.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168999054?
The IUPAC name of CID 168999054 (CID 168999054) is not available.
What is the SMILES notation for CID 168999054?
The canonical SMILES for CID 168999054 is [B]C1([B])Cc2ncc([N+](=O)[O-])cc2C(O)(CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of CID 168999054?
The InChIKey is VYNHRIJCSLHQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17B2N3O6/c1-12(2,3)25-11(21)18-13(22,7-20)9-4-8(19(23)24)6-17-10(9)5-14(18,15)16/h4,6,20,22H,5,7H2,1-3H3.
What are the key properties of CID 168999054?
CID 168999054 has a molecular weight of 344.93 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168999054 is sourced from PubChem (CID 168999054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).