[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate

C18H23NO2 — CID 23375277

IUPAC[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C18H23NO2/c1-12-6-5-7-13(10-12)16(20)21-19-15-11-14-8-9-18(15,4)17(14,2)3/h5-7,10,14H,8-9,11H2,1-4H3/b19-15+/t14-,18-/m1/s1
InChIKeyKXEOEKZAZBDEPB-DAQWZKQOSA-N
MW285.39 g/mol
LogP4.35
Rot. Bonds2

About [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate

[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate (PubChem CID 23375277) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate.

Molecular Properties

Compound Name[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
PubChem CID23375277
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C18H23NO2/c1-12-6-5-7-13(10-12)16(20)21-19-15-11-14-8-9-18(15,4)17(14,2)3/h5-7,10,14H,8-9,11H2,1-4H3/b19-15+/t14-,18-/m1/s1
InChIKeyKXEOEKZAZBDEPB-DAQWZKQOSA-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)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate?
The IUPAC name of [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate (CID 23375277) is [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate.
What is the SMILES notation for [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate?
The canonical SMILES for [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate is Cc1cccc(C(=O)O/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)c1.
What is the InChIKey of [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate?
The InChIKey is KXEOEKZAZBDEPB-DAQWZKQOSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12-6-5-7-13(10-12)16(20)21-19-15-11-14-8-9-18(15,4)17(14,2)3/h5-7,10,14H,8-9,11H2,1-4H3/b19-15+/t14-,18-/m1/s1.
What are the key properties of [(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate?
[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-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)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate is sourced from PubChem (CID 23375277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).