3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C14H10Br4N6O8 — CID 118119990

IUPAC3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILES[N-]=[N+]=NC(=O)OCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CCOC(=O)N=[N+]=[N-])C(=O)O
InChIInChI=1S/C14H10Br4N6O8/c15-5-6(16)8(18)14(10(27)28,2-4-32-12(30)22-24-20)13(7(5)17,9(25)26)1-3-31-11(29)21-23-19/h1-4H2,(H,25,26)(H,27,28)
InChIKeyXJRCQRZCROUBIG-UHFFFAOYSA-N
MW709.88 g/mol
LogP5.82
Rot. Bonds8

About 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 118119990) has the molecular formula C14H10Br4N6O8 and a molecular weight of 709.88 g/mol. Its IUPAC name is 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID118119990
Molecular FormulaC14H10Br4N6O8
Molecular Weight709.88 g/mol
Exact Mass705.73
IUPAC Name3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILES[N-]=[N+]=NC(=O)OCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CCOC(=O)N=[N+]=[N-])C(=O)O
InChIInChI=1S/C14H10Br4N6O8/c15-5-6(16)8(18)14(10(27)28,2-4-32-12(30)22-24-20)13(7(5)17,9(25)26)1-3-31-11(29)21-23-19/h1-4H2,(H,25,26)(H,27,28)
InChIKeyXJRCQRZCROUBIG-UHFFFAOYSA-N
XLogP5.82
TPSA224.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 118119990) is 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is [N-]=[N+]=NC(=O)OCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CCOC(=O)N=[N+]=[N-])C(=O)O.
What is the InChIKey of 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is XJRCQRZCROUBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br4N6O8/c15-5-6(16)8(18)14(10(27)28,2-4-32-12(30)22-24-20)13(7(5)17,9(25)26)1-3-31-11(29)21-23-19/h1-4H2,(H,25,26)(H,27,28).
What are the key properties of 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 709.88 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromo-1,2-bis(2-carbonazidoyloxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 118119990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).