CID 53396336

C15H11BrNNaO3- — CID 53396336

IUPAC—
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na]
InChIInChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/p-1
InChIKeyFAPSEIVSAWZQLB-UHFFFAOYSA-M
MW356.15 g/mol
LogP1.17
Rot. Bonds4

About CID 53396336

CID 53396336 (PubChem CID 53396336) has the molecular formula C15H11BrNNaO3- and a molecular weight of 356.15 g/mol.

Molecular Properties

Compound NameCID 53396336
PubChem CID53396336
Molecular FormulaC15H11BrNNaO3-
Molecular Weight356.15 g/mol
Exact Mass354.98
IUPAC Name—
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na]
InChIInChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/p-1
InChIKeyFAPSEIVSAWZQLB-UHFFFAOYSA-M
XLogP1.17
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 53396336?
The IUPAC name of CID 53396336 (CID 53396336) is not available.
What is the SMILES notation for CID 53396336?
The canonical SMILES for CID 53396336 is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na].
What is the InChIKey of CID 53396336?
The InChIKey is FAPSEIVSAWZQLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/p-1.
What are the key properties of CID 53396336?
CID 53396336 has a molecular weight of 356.15 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53396336 is sourced from PubChem (CID 53396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).