[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate

C18H23NO2 — CID 6373579

IUPAC[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H23NO2/c1-12-5-7-13(8-6-12)16(20)21-19-15-11-14-9-10-18(15,4)17(14,2)3/h5-8,14H,9-11H2,1-4H3/b19-15+
InChIKeyNXAITCVPAUWQJG-XDJHFCHBSA-N
MW285.39 g/mol
LogP4.35
Rot. Bonds2

About [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate

[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate (PubChem CID 6373579) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate
PubChem CID6373579
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H23NO2/c1-12-5-7-13(8-6-12)16(20)21-19-15-11-14-9-10-18(15,4)17(14,2)3/h5-8,14H,9-11H2,1-4H3/b19-15+
InChIKeyNXAITCVPAUWQJG-XDJHFCHBSA-N
XLogP4.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate?
The IUPAC name of [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate (CID 6373579) is [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate.
What is the SMILES notation for [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate?
The canonical SMILES for [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate?
The InChIKey is NXAITCVPAUWQJG-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12-5-7-13(8-6-12)16(20)21-19-15-11-14-9-10-18(15,4)17(14,2)3/h5-8,14H,9-11H2,1-4H3/b19-15+.
What are the key properties of [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate?
[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate has a molecular weight of 285.39 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-methylbenzoate is sourced from PubChem (CID 6373579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).