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

C19H16ClIN2O — CID 118715792

IUPACN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc(I)c1
InChIInChI=1S/C19H16ClIN2O/c20-18-15(8-3-6-13-5-1-2-10-17(13)18)12-22-23-19(24)14-7-4-9-16(21)11-14/h1-2,4-5,7,9-12H,3,6,8H2,(H,23,24)/b22-12+
InChIKeyHYIDTNQMMLAJLR-WSDLNYQXSA-N
MW450.71 g/mol
LogP4.99
Rot. Bonds3

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

N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide (PubChem CID 118715792) has the molecular formula C19H16ClIN2O and a molecular weight of 450.71 g/mol. Its IUPAC name is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide
PubChem CID118715792
Molecular FormulaC19H16ClIN2O
Molecular Weight450.71 g/mol
Exact Mass450.00
IUPAC NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc(I)c1
InChIInChI=1S/C19H16ClIN2O/c20-18-15(8-3-6-13-5-1-2-10-17(13)18)12-22-23-19(24)14-7-4-9-16(21)11-14/h1-2,4-5,7,9-12H,3,6,8H2,(H,23,24)/b22-12+
InChIKeyHYIDTNQMMLAJLR-WSDLNYQXSA-N
XLogP4.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 54.99
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-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
The IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide (CID 118715792) is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
The canonical SMILES for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide is O=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc(I)c1.
What is the InChIKey of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
The InChIKey is HYIDTNQMMLAJLR-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H16ClIN2O/c20-18-15(8-3-6-13-5-1-2-10-17(13)18)12-22-23-19(24)14-7-4-9-16(21)11-14/h1-2,4-5,7,9-12H,3,6,8H2,(H,23,24)/b22-12+.
What are the key properties of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide?
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide has a molecular weight of 450.71 g/mol, XLogP of 4.99, 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-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-iodobenzamide is sourced from PubChem (CID 118715792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).