CID 87160163

C17H10BBrO4 — CID 87160163

IUPAC—
SMILES[B]CC1=C(Br)c2occ(C(=O)c3cccc(C)c3)c2C(=O)C1=O
InChIInChI=1S/C17H10BBrO4/c1-8-3-2-4-9(5-8)14(20)11-7-23-17-12(11)16(22)15(21)10(6-18)13(17)19/h2-5,7H,6H2,1H3
InChIKeyRNNOSBAHTGLKGX-UHFFFAOYSA-N
MW368.98 g/mol
LogP3.28
Rot. Bonds3

About CID 87160163

CID 87160163 (PubChem CID 87160163) has the molecular formula C17H10BBrO4 and a molecular weight of 368.98 g/mol.

Molecular Properties

Compound NameCID 87160163
PubChem CID87160163
Molecular FormulaC17H10BBrO4
Molecular Weight368.98 g/mol
Exact Mass367.99
IUPAC Name—
SMILES[B]CC1=C(Br)c2occ(C(=O)c3cccc(C)c3)c2C(=O)C1=O
InChIInChI=1S/C17H10BBrO4/c1-8-3-2-4-9(5-8)14(20)11-7-23-17-12(11)16(22)15(21)10(6-18)13(17)19/h2-5,7H,6H2,1H3
InChIKeyRNNOSBAHTGLKGX-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.98
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87160163?
The IUPAC name of CID 87160163 (CID 87160163) is not available.
What is the SMILES notation for CID 87160163?
The canonical SMILES for CID 87160163 is [B]CC1=C(Br)c2occ(C(=O)c3cccc(C)c3)c2C(=O)C1=O.
What is the InChIKey of CID 87160163?
The InChIKey is RNNOSBAHTGLKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BBrO4/c1-8-3-2-4-9(5-8)14(20)11-7-23-17-12(11)16(22)15(21)10(6-18)13(17)19/h2-5,7H,6H2,1H3.
What are the key properties of CID 87160163?
CID 87160163 has a molecular weight of 368.98 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87160163 is sourced from PubChem (CID 87160163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).