[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate

C18H20Cl2N2O3 — CID 6198335

IUPAC[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate
SMILESCC12CCC(C(N)=O)(C/C1=N/OC(=O)c1ccc(Cl)cc1Cl)C2(C)C
InChIInChI=1S/C18H20Cl2N2O3/c1-16(2)17(3)6-7-18(16,15(21)24)9-13(17)22-25-14(23)11-5-4-10(19)8-12(11)20/h4-5,8H,6-7,9H2,1-3H3,(H2,21,24)/b22-13-
InChIKeyPLOFNRGDPHYVPE-XKZIYDEJSA-N
MW383.28 g/mol
LogP4.21
Rot. Bonds3

About [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate

[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate (PubChem CID 6198335) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate
PubChem CID6198335
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate
SMILESCC12CCC(C(N)=O)(C/C1=N/OC(=O)c1ccc(Cl)cc1Cl)C2(C)C
InChIInChI=1S/C18H20Cl2N2O3/c1-16(2)17(3)6-7-18(16,15(21)24)9-13(17)22-25-14(23)11-5-4-10(19)8-12(11)20/h4-5,8H,6-7,9H2,1-3H3,(H2,21,24)/b22-13-
InChIKeyPLOFNRGDPHYVPE-XKZIYDEJSA-N
XLogP4.21
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 4714804
[[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 4714765
[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198201
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198126
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 20894269
[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
CID 6198245
[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198313
[[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714406
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
CID 6198273
[[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 4714715
[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
CID 6198252
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 134100742

Frequently Asked Questions

What is the IUPAC name of [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate?
The IUPAC name of [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate (CID 6198335) is [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate is CC12CCC(C(N)=O)(C/C1=N/OC(=O)c1ccc(Cl)cc1Cl)C2(C)C.
What is the InChIKey of [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate?
The InChIKey is PLOFNRGDPHYVPE-XKZIYDEJSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c1-16(2)17(3)6-7-18(16,15(21)24)9-13(17)22-25-14(23)11-5-4-10(19)8-12(11)20/h4-5,8H,6-7,9H2,1-3H3,(H2,21,24)/b22-13-.
What are the key properties of [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate?
[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate has a molecular weight of 383.28 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 6198335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).