(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate

C18H23Cl2NO3 — CID 90384368

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate
SMILESCOc1c(C(=O)OC2CC3CCC2(C)C3(C)C)cc(Cl)c(N)c1Cl
InChIInChI=1S/C18H23Cl2NO3/c1-17(2)9-5-6-18(17,3)12(7-9)24-16(22)10-8-11(19)14(21)13(20)15(10)23-4/h8-9,12H,5-7,21H2,1-4H3
InChIKeyNIEMABXBPBBROK-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.96
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate (PubChem CID 90384368) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate
PubChem CID90384368
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate
SMILESCOc1c(C(=O)OC2CC3CCC2(C)C3(C)C)cc(Cl)c(N)c1Cl
InChIInChI=1S/C18H23Cl2NO3/c1-17(2)9-5-6-18(17,3)12(7-9)24-16(22)10-8-11(19)14(21)13(20)15(10)23-4/h8-9,12H,5-7,21H2,1-4H3
InChIKeyNIEMABXBPBBROK-UHFFFAOYSA-N
XLogP4.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate (CID 90384368) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate is COc1c(C(=O)OC2CC3CCC2(C)C3(C)C)cc(Cl)c(N)c1Cl.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate?
The InChIKey is NIEMABXBPBBROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-17(2)9-5-6-18(17,3)12(7-9)24-16(22)10-8-11(19)14(21)13(20)15(10)23-4/h8-9,12H,5-7,21H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate has a molecular weight of 372.29 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate is sourced from PubChem (CID 90384368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).