CID 131862171

C16H11BrN2NaO6S — CID 131862171

IUPAC—
SMILESCC(=O)Nc1cccc2c1C(=O)c1c(Br)cc(S(=O)(=O)O)c(N)c1C2=O.[Na]
InChIInChI=1S/C16H11BrN2O6S.Na/c1-6(20)19-9-4-2-3-7-11(9)16(22)12-8(17)5-10(26(23,24)25)14(18)13(12)15(7)21;/h2-5H,18H2,1H3,(H,19,20)(H,23,24,25);
InChIKeyKFHFRCLBZKFYDN-UHFFFAOYSA-N
MW462.23 g/mol
LogP1.63
Rot. Bonds2

About CID 131862171

CID 131862171 (PubChem CID 131862171) has the molecular formula C16H11BrN2NaO6S and a molecular weight of 462.23 g/mol.

Molecular Properties

Compound NameCID 131862171
PubChem CID131862171
Molecular FormulaC16H11BrN2NaO6S
Molecular Weight462.23 g/mol
Exact Mass460.94
IUPAC Name—
SMILESCC(=O)Nc1cccc2c1C(=O)c1c(Br)cc(S(=O)(=O)O)c(N)c1C2=O.[Na]
InChIInChI=1S/C16H11BrN2O6S.Na/c1-6(20)19-9-4-2-3-7-11(9)16(22)12-8(17)5-10(26(23,24)25)14(18)13(12)15(7)21;/h2-5H,18H2,1H3,(H,19,20)(H,23,24,25);
InChIKeyKFHFRCLBZKFYDN-UHFFFAOYSA-N
XLogP1.63
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.23
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 3904435
N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
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N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide
CID 70291421
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
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2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid
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1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685

Frequently Asked Questions

What is the IUPAC name of CID 131862171?
The IUPAC name of CID 131862171 (CID 131862171) is not available.
What is the SMILES notation for CID 131862171?
The canonical SMILES for CID 131862171 is CC(=O)Nc1cccc2c1C(=O)c1c(Br)cc(S(=O)(=O)O)c(N)c1C2=O.[Na].
What is the InChIKey of CID 131862171?
The InChIKey is KFHFRCLBZKFYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O6S.Na/c1-6(20)19-9-4-2-3-7-11(9)16(22)12-8(17)5-10(26(23,24)25)14(18)13(12)15(7)21;/h2-5H,18H2,1H3,(H,19,20)(H,23,24,25);.
What are the key properties of CID 131862171?
CID 131862171 has a molecular weight of 462.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131862171 is sourced from PubChem (CID 131862171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).