CID 59529888

C8H7BClN3O3 — CID 59529888

IUPAC—
SMILES[B]C(=O)Nc1cc(NC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7BClN3O3/c1-11-6-3-5(12-8(9)14)4(10)2-7(6)13(15)16/h2-3,11H,1H3,(H,12,14)
InChIKeyHRJPHVFAEUKZCS-UHFFFAOYSA-N
MW239.43 g/mol
LogP1.99
Rot. Bonds3

About CID 59529888

CID 59529888 (PubChem CID 59529888) has the molecular formula C8H7BClN3O3 and a molecular weight of 239.43 g/mol.

Molecular Properties

Compound NameCID 59529888
PubChem CID59529888
Molecular FormulaC8H7BClN3O3
Molecular Weight239.43 g/mol
Exact Mass239.03
IUPAC Name—
SMILES[B]C(=O)Nc1cc(NC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7BClN3O3/c1-11-6-3-5(12-8(9)14)4(10)2-7(6)13(15)16/h2-3,11H,1H3,(H,12,14)
InChIKeyHRJPHVFAEUKZCS-UHFFFAOYSA-N
XLogP1.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59529888?
The IUPAC name of CID 59529888 (CID 59529888) is not available.
What is the SMILES notation for CID 59529888?
The canonical SMILES for CID 59529888 is [B]C(=O)Nc1cc(NC)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of CID 59529888?
The InChIKey is HRJPHVFAEUKZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BClN3O3/c1-11-6-3-5(12-8(9)14)4(10)2-7(6)13(15)16/h2-3,11H,1H3,(H,12,14).
What are the key properties of CID 59529888?
CID 59529888 has a molecular weight of 239.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59529888 is sourced from PubChem (CID 59529888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).