[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate

C24H23BrCl2N2O3 — CID 6198273

IUPAC[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
SMILESCC12CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)(C/C1=N/OC(=O)c1ccccc1Br)C2(C)C
InChIInChI=1S/C24H23BrCl2N2O3/c1-22(2)23(3)10-11-24(22,21(31)28-14-8-9-17(26)18(27)12-14)13-19(23)29-32-20(30)15-6-4-5-7-16(15)25/h4-9,12H,10-11,13H2,1-3H3,(H,28,31)/b29-19-
InChIKeyXBLSRAAVUAEVBA-CEUNXORHSA-N
MW538.27 g/mol
LogP7.12
Rot. Bonds4

About [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate

[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate (PubChem CID 6198273) has the molecular formula C24H23BrCl2N2O3 and a molecular weight of 538.27 g/mol. Its IUPAC name is [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate.

Molecular Properties

Compound Name[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
PubChem CID6198273
Molecular FormulaC24H23BrCl2N2O3
Molecular Weight538.27 g/mol
Exact Mass536.03
IUPAC Name[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
SMILESCC12CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)(C/C1=N/OC(=O)c1ccccc1Br)C2(C)C
InChIInChI=1S/C24H23BrCl2N2O3/c1-22(2)23(3)10-11-24(22,21(31)28-14-8-9-17(26)18(27)12-14)13-19(23)29-32-20(30)15-6-4-5-7-16(15)25/h4-9,12H,10-11,13H2,1-3H3,(H,28,31)/b29-19-
InChIKeyXBLSRAAVUAEVBA-CEUNXORHSA-N
XLogP7.12
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.27
LogP ≤ 57.12
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

[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
CID 6198245
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198126
[(Z)-[4-[(3,5-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198201
[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
CID 6198289
[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198313
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 6198277
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
CID 6198280
[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 4714411
[[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
[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 4714768
[[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 4714715

Frequently Asked Questions

What is the IUPAC name of [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate?
The IUPAC name of [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate (CID 6198273) is [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate.
What is the SMILES notation for [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate?
The canonical SMILES for [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate is CC12CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)(C/C1=N/OC(=O)c1ccccc1Br)C2(C)C.
What is the InChIKey of [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate?
The InChIKey is XBLSRAAVUAEVBA-CEUNXORHSA-N. The full InChI is InChI=1S/C24H23BrCl2N2O3/c1-22(2)23(3)10-11-24(22,21(31)28-14-8-9-17(26)18(27)12-14)13-19(23)29-32-20(30)15-6-4-5-7-16(15)25/h4-9,12H,10-11,13H2,1-3H3,(H,28,31)/b29-19-.
What are the key properties of [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate?
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate has a molecular weight of 538.27 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate is sourced from PubChem (CID 6198273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).