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

C19H17ClN2O — CID 118715783

IUPACN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1ccccc1
InChIInChI=1S/C19H17ClN2O/c20-18-16(11-6-10-14-7-4-5-12-17(14)18)13-21-22-19(23)15-8-2-1-3-9-15/h1-5,7-9,12-13H,6,10-11H2,(H,22,23)/b21-13+
InChIKeyAFXNLUUYUGJDFV-FYJGNVAPSA-N
MW324.81 g/mol
LogP4.39
Rot. Bonds3

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

N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide (PubChem CID 118715783) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide
PubChem CID118715783
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1ccccc1
InChIInChI=1S/C19H17ClN2O/c20-18-16(11-6-10-14-7-4-5-12-17(14)18)13-21-22-19(23)15-8-2-1-3-9-15/h1-5,7-9,12-13H,6,10-11H2,(H,22,23)/b21-13+
InChIKeyAFXNLUUYUGJDFV-FYJGNVAPSA-N
XLogP4.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]benzamide?
The IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide (CID 118715783) is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide is O=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1ccccc1.
What is the InChIKey of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide?
The InChIKey is AFXNLUUYUGJDFV-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H17ClN2O/c20-18-16(11-6-10-14-7-4-5-12-17(14)18)13-21-22-19(23)15-8-2-1-3-9-15/h1-5,7-9,12-13H,6,10-11H2,(H,22,23)/b21-13+.
What are the key properties of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide?
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide has a molecular weight of 324.81 g/mol, XLogP of 4.39, 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]benzamide is sourced from PubChem (CID 118715783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).