3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid

C9H10BrNO2 — CID 123802084

IUPAC3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C=CCC(C)(Br)C=C1C(=O)O
InChIInChI=1S/C9H10BrNO2/c1-9(10)4-2-3-7(11)6(5-9)8(12)13/h2-3,5,11H,4H2,1H3,(H,12,13)/b11-7+
InChIKeyVJZRYNOWYFAGPX-YRNVUSSQSA-N
MW244.09 g/mol
LogP2.13
Rot. Bonds1

About 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid

3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid (PubChem CID 123802084) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid
PubChem CID123802084
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C=CCC(C)(Br)C=C1C(=O)O
InChIInChI=1S/C9H10BrNO2/c1-9(10)4-2-3-7(11)6(5-9)8(12)13/h2-3,5,11H,4H2,1H3,(H,12,13)/b11-7+
InChIKeyVJZRYNOWYFAGPX-YRNVUSSQSA-N
XLogP2.13
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid (CID 123802084) is 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid is [H]/N=C1\C=CCC(C)(Br)C=C1C(=O)O.
What is the InChIKey of 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid?
The InChIKey is VJZRYNOWYFAGPX-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-9(10)4-2-3-7(11)6(5-9)8(12)13/h2-3,5,11H,4H2,1H3,(H,12,13)/b11-7+.
What are the key properties of 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid?
3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid has a molecular weight of 244.09 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-imino-3-methylcyclohepta-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 123802084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).