CID 131875999

C22H12Br4NaO5 — CID 131875999

IUPAC—
SMILESCCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.[Na]
InChIInChI=1S/C22H12Br4O5.Na/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;
InChIKeyDDFFOLPXQCJDAG-UHFFFAOYSA-N
MW698.94 g/mol
LogP7.12
Rot. Bonds3

About CID 131875999

CID 131875999 (PubChem CID 131875999) has the molecular formula C22H12Br4NaO5 and a molecular weight of 698.94 g/mol.

Molecular Properties

Compound NameCID 131875999
PubChem CID131875999
Molecular FormulaC22H12Br4NaO5
Molecular Weight698.94 g/mol
Exact Mass694.73
IUPAC Name—
SMILESCCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.[Na]
InChIInChI=1S/C22H12Br4O5.Na/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;
InChIKeyDDFFOLPXQCJDAG-UHFFFAOYSA-N
XLogP7.12
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.94
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131875999?
The IUPAC name of CID 131875999 (CID 131875999) is not available.
What is the SMILES notation for CID 131875999?
The canonical SMILES for CID 131875999 is CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.[Na].
What is the InChIKey of CID 131875999?
The InChIKey is DDFFOLPXQCJDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br4O5.Na/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;.
What are the key properties of CID 131875999?
CID 131875999 has a molecular weight of 698.94 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131875999 is sourced from PubChem (CID 131875999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).