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

C18H22BrNO3 — CID 4714074

IUPAC[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2CC3CCC2(C)C3(C)CBr)cc1
InChIInChI=1S/C18H22BrNO3/c1-17-9-8-13(18(17,2)11-19)10-15(17)20-23-16(21)12-4-6-14(22-3)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyFAIYWVBRDLZDKO-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.43
Rot. Bonds4

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

[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (PubChem CID 4714074) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
PubChem CID4714074
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2CC3CCC2(C)C3(C)CBr)cc1
InChIInChI=1S/C18H22BrNO3/c1-17-9-8-13(18(17,2)11-19)10-15(17)20-23-16(21)12-4-6-14(22-3)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKeyFAIYWVBRDLZDKO-UHFFFAOYSA-N
XLogP4.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?
The IUPAC name of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (CID 4714074) is [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.
What is the SMILES notation for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?
The canonical SMILES for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2CC3CCC2(C)C3(C)CBr)cc1.
What is the InChIKey of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?
The InChIKey is FAIYWVBRDLZDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-17-9-8-13(18(17,2)11-19)10-15(17)20-23-16(21)12-4-6-14(22-3)7-5-12/h4-7,13H,8-11H2,1-3H3.
What are the key properties of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate has a molecular weight of 380.28 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-methoxybenzoate is sourced from PubChem (CID 4714074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).