[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate

C17H19Br2NO2 — CID 4713969

IUPAC[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
SMILESCC12CCC(CC1=NOC(=O)c1ccc(Br)cc1)C2(C)CBr
InChIInChI=1S/C17H19Br2NO2/c1-16-8-7-12(17(16,2)10-18)9-14(16)20-22-15(21)11-3-5-13(19)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyBOGUYUCSHIUASW-UHFFFAOYSA-N
MW429.15 g/mol
LogP5.18
Rot. Bonds3

About [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate

[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate (PubChem CID 4713969) has the molecular formula C17H19Br2NO2 and a molecular weight of 429.15 g/mol. Its IUPAC name is [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
PubChem CID4713969
Molecular FormulaC17H19Br2NO2
Molecular Weight429.15 g/mol
Exact Mass426.98
IUPAC Name[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
SMILESCC12CCC(CC1=NOC(=O)c1ccc(Br)cc1)C2(C)CBr
InChIInChI=1S/C17H19Br2NO2/c1-16-8-7-12(17(16,2)10-18)9-14(16)20-22-15(21)11-3-5-13(19)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyBOGUYUCSHIUASW-UHFFFAOYSA-N
XLogP5.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.15
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 98142933
[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 98144332
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714074
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861553
[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 6288575
[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
CID 23375277
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate
CID 4773871
[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
CID 6294036
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
CID 23308451
[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
CID 23310258
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
CID 6198192

Frequently Asked Questions

What is the IUPAC name of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
The IUPAC name of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate (CID 4713969) is [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
The canonical SMILES for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate is CC12CCC(CC1=NOC(=O)c1ccc(Br)cc1)C2(C)CBr.
What is the InChIKey of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
The InChIKey is BOGUYUCSHIUASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO2/c1-16-8-7-12(17(16,2)10-18)9-14(16)20-22-15(21)11-3-5-13(19)6-4-11/h3-6,12H,7-10H2,1-2H3.
What are the key properties of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate has a molecular weight of 429.15 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 4713969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).