6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid

C7H6BrNO4 — CID 87794817

IUPAC6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(Br)[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO4/c8-7(9(12)13)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyMTNNQFXOHFKDAR-UHFFFAOYSA-N
MW248.03 g/mol
LogP1.18
Rot. Bonds2

About 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid

6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87794817) has the molecular formula C7H6BrNO4 and a molecular weight of 248.03 g/mol. Its IUPAC name is 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87794817
Molecular FormulaC7H6BrNO4
Molecular Weight248.03 g/mol
Exact Mass246.95
IUPAC Name6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(Br)[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO4/c8-7(9(12)13)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyMTNNQFXOHFKDAR-UHFFFAOYSA-N
XLogP1.18
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 87794817) is 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(Br)[N+](=O)[O-].
What is the InChIKey of 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MTNNQFXOHFKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4/c8-7(9(12)13)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11).
What are the key properties of 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 248.03 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87794817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).