2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one

C23H20BrNO — CID 57301285

IUPAC2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1cccc(Br)c1CC
InChIInChI=1S/C23H20BrNO/c1-2-15-18(11-6-12-20(15)24)22-21(25)13-19(23(22)26)17-10-5-8-14-7-3-4-9-16(14)17/h3-12,19,22,25H,2,13H2,1H3/b25-21+
InChIKeyGIJKRNBLXCLBRV-NJNXFGOHSA-N
MW406.32 g/mol
LogP6.02
Rot. Bonds3

About 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one

2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one (PubChem CID 57301285) has the molecular formula C23H20BrNO and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one.

Molecular Properties

Compound Name2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one
PubChem CID57301285
Molecular FormulaC23H20BrNO
Molecular Weight406.32 g/mol
Exact Mass405.07
IUPAC Name2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1cccc(Br)c1CC
InChIInChI=1S/C23H20BrNO/c1-2-15-18(11-6-12-20(15)24)22-21(25)13-19(23(22)26)17-10-5-8-14-7-3-4-9-16(14)17/h3-12,19,22,25H,2,13H2,1H3/b25-21+
InChIKeyGIJKRNBLXCLBRV-NJNXFGOHSA-N
XLogP6.02
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
The IUPAC name of 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one (CID 57301285) is 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one.
What is the SMILES notation for 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
The canonical SMILES for 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one is [H]/N=C1\CC(c2cccc3ccccc23)C(=O)C1c1cccc(Br)c1CC.
What is the InChIKey of 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
The InChIKey is GIJKRNBLXCLBRV-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H20BrNO/c1-2-15-18(11-6-12-20(15)24)22-21(25)13-19(23(22)26)17-10-5-8-14-7-3-4-9-16(14)17/h3-12,19,22,25H,2,13H2,1H3/b25-21+.
What are the key properties of 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one?
2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one has a molecular weight of 406.32 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-ethylphenyl)-3-imino-5-naphthalen-1-ylcyclopentan-1-one is sourced from PubChem (CID 57301285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).