CID 131880000

C18H15BrNNaO6P — CID 131880000

IUPAC—
SMILESCOc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)(O)O.[Na]
InChIInChI=1S/C18H15BrNO6P.Na/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24;/h2-10H,1H3,(H,20,21)(H2,22,23,24);
InChIKeyWNXNLUSSGAHEKK-UHFFFAOYSA-N
MW475.19 g/mol
LogP3.95
Rot. Bonds5

About CID 131880000

CID 131880000 (PubChem CID 131880000) has the molecular formula C18H15BrNNaO6P and a molecular weight of 475.19 g/mol.

Molecular Properties

Compound NameCID 131880000
PubChem CID131880000
Molecular FormulaC18H15BrNNaO6P
Molecular Weight475.19 g/mol
Exact Mass473.97
IUPAC Name—
SMILESCOc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)(O)O.[Na]
InChIInChI=1S/C18H15BrNO6P.Na/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24;/h2-10H,1H3,(H,20,21)(H2,22,23,24);
InChIKeyWNXNLUSSGAHEKK-UHFFFAOYSA-N
XLogP3.95
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.19
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 125463012
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Frequently Asked Questions

What is the IUPAC name of CID 131880000?
The IUPAC name of CID 131880000 (CID 131880000) is not available.
What is the SMILES notation for CID 131880000?
The canonical SMILES for CID 131880000 is COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)(O)O.[Na].
What is the InChIKey of CID 131880000?
The InChIKey is WNXNLUSSGAHEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrNO6P.Na/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24;/h2-10H,1H3,(H,20,21)(H2,22,23,24);.
What are the key properties of CID 131880000?
CID 131880000 has a molecular weight of 475.19 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880000 is sourced from PubChem (CID 131880000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).