[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate

C18H22BrNO2 — CID 98144332

IUPAC[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\C[C@@H]3CC[C@]2(C)[C@@]3(C)CBr)cc1
InChIInChI=1S/C18H22BrNO2/c1-12-4-6-13(7-5-12)16(21)22-20-15-10-14-8-9-17(15,2)18(14,3)11-19/h4-7,14H,8-11H2,1-3H3/b20-15+/t14-,17-,18-/m0/s1
InChIKeyIVRFJQZRXBWLSP-DLKFNBNHSA-N
MW364.28 g/mol
LogP4.73
Rot. Bonds3

About [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate

[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate (PubChem CID 98144332) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
PubChem CID98144332
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\C[C@@H]3CC[C@]2(C)[C@@]3(C)CBr)cc1
InChIInChI=1S/C18H22BrNO2/c1-12-4-6-13(7-5-12)16(21)22-20-15-10-14-8-9-17(15,2)18(14,3)11-19/h4-7,14H,8-11H2,1-3H3/b20-15+/t14-,17-,18-/m0/s1
InChIKeyIVRFJQZRXBWLSP-DLKFNBNHSA-N
XLogP4.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
The IUPAC name of [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate (CID 98144332) is [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C2\C[C@@H]3CC[C@]2(C)[C@@]3(C)CBr)cc1.
What is the InChIKey of [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
The InChIKey is IVRFJQZRXBWLSP-DLKFNBNHSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-12-4-6-13(7-5-12)16(21)22-20-15-10-14-8-9-17(15,2)18(14,3)11-19/h4-7,14H,8-11H2,1-3H3/b20-15+/t14-,17-,18-/m0/s1.
What are the key properties of [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate has a molecular weight of 364.28 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 98144332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).