N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide

C21H20ClIN2O — CID 118715803

IUPACN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1cccc(I)c1)CCC2
InChIInChI=1S/C21H20ClIN2O/c1-13-9-15-5-3-7-17(20(22)19(15)10-14(13)2)12-24-25-21(26)16-6-4-8-18(23)11-16/h4,6,8-12H,3,5,7H2,1-2H3,(H,25,26)/b24-12+
InChIKeyFPBZXCLWCHGOEW-WYMPLXKRSA-N
MW478.76 g/mol
LogP5.61
Rot. Bonds3

About N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide

N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide (PubChem CID 118715803) has the molecular formula C21H20ClIN2O and a molecular weight of 478.76 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide
PubChem CID118715803
Molecular FormulaC21H20ClIN2O
Molecular Weight478.76 g/mol
Exact Mass478.03
IUPAC NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1cccc(I)c1)CCC2
InChIInChI=1S/C21H20ClIN2O/c1-13-9-15-5-3-7-17(20(22)19(15)10-14(13)2)12-24-25-21(26)16-6-4-8-18(23)11-16/h4,6,8-12H,3,5,7H2,1-2H3,(H,25,26)/b24-12+
InChIKeyFPBZXCLWCHGOEW-WYMPLXKRSA-N
XLogP5.61
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
The IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide (CID 118715803) is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
The canonical SMILES for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide is Cc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1cccc(I)c1)CCC2.
What is the InChIKey of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
The InChIKey is FPBZXCLWCHGOEW-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H20ClIN2O/c1-13-9-15-5-3-7-17(20(22)19(15)10-14(13)2)12-24-25-21(26)16-6-4-8-18(23)11-16/h4,6,8-12H,3,5,7H2,1-2H3,(H,25,26)/b24-12+.
What are the key properties of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide has a molecular weight of 478.76 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide is sourced from PubChem (CID 118715803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).