CID 25135916

C19H13BrO3 — CID 25135916

IUPAC—
SMILESO=C1C=CC2(Oc3cccc4c(Br)ccc(c34)O2)C12C=CCC2
InChIInChI=1S/C19H13BrO3/c20-13-6-7-15-17-12(13)4-3-5-14(17)22-19(23-15)11-8-16(21)18(19)9-1-2-10-18/h1,3-9,11H,2,10H2
InChIKeyKZFHPUFRRBYWFO-UHFFFAOYSA-N
MW369.21 g/mol
LogP4.55
Rot. Bonds

About CID 25135916

CID 25135916 (PubChem CID 25135916) has the molecular formula C19H13BrO3 and a molecular weight of 369.21 g/mol.

Molecular Properties

Compound NameCID 25135916
PubChem CID25135916
Molecular FormulaC19H13BrO3
Molecular Weight369.21 g/mol
Exact Mass368.00
IUPAC Name—
SMILESO=C1C=CC2(Oc3cccc4c(Br)ccc(c34)O2)C12C=CCC2
InChIInChI=1S/C19H13BrO3/c20-13-6-7-15-17-12(13)4-3-5-14(17)22-19(23-15)11-8-16(21)18(19)9-1-2-10-18/h1,3-9,11H,2,10H2
InChIKeyKZFHPUFRRBYWFO-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 25135916?
The IUPAC name of CID 25135916 (CID 25135916) is not available.
What is the SMILES notation for CID 25135916?
The canonical SMILES for CID 25135916 is O=C1C=CC2(Oc3cccc4c(Br)ccc(c34)O2)C12C=CCC2.
What is the InChIKey of CID 25135916?
The InChIKey is KZFHPUFRRBYWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO3/c20-13-6-7-15-17-12(13)4-3-5-14(17)22-19(23-15)11-8-16(21)18(19)9-1-2-10-18/h1,3-9,11H,2,10H2.
What are the key properties of CID 25135916?
CID 25135916 has a molecular weight of 369.21 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25135916 is sourced from PubChem (CID 25135916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).