CID 158452185

C14H10BrNO3 — CID 158452185

IUPAC—
SMILESNBr.O=C1c2ccccc2C(=O)c2c(O)cccc21
InChIInChI=1S/C14H8O3.BrH2N/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;1-2/h1-7,15H;2H2
InChIKeyHEDAMWXJSSQZPB-UHFFFAOYSA-N
MW320.14 g/mol
LogP2.42
Rot. Bonds

About CID 158452185

CID 158452185 (PubChem CID 158452185) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol.

Molecular Properties

Compound NameCID 158452185
PubChem CID158452185
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Name—
SMILESNBr.O=C1c2ccccc2C(=O)c2c(O)cccc21
InChIInChI=1S/C14H8O3.BrH2N/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;1-2/h1-7,15H;2H2
InChIKeyHEDAMWXJSSQZPB-UHFFFAOYSA-N
XLogP2.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158452185?
The IUPAC name of CID 158452185 (CID 158452185) is not available.
What is the SMILES notation for CID 158452185?
The canonical SMILES for CID 158452185 is NBr.O=C1c2ccccc2C(=O)c2c(O)cccc21.
What is the InChIKey of CID 158452185?
The InChIKey is HEDAMWXJSSQZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O3.BrH2N/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;1-2/h1-7,15H;2H2.
What are the key properties of CID 158452185?
CID 158452185 has a molecular weight of 320.14 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158452185 is sourced from PubChem (CID 158452185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).