2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione

C20H18ClNO2 — CID 135122035

IUPAC2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione
SMILESCC(C)C/C(=N\c1ccc(Cl)cc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO2/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24/h3-10,12,18H,11H2,1-2H3/b22-17+
InChIKeyAXNRQEVHKYJZQK-OQKWZONESA-N
MW339.82 g/mol
LogP5.15
Rot. Bonds4

About 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione

2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione (PubChem CID 135122035) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione
PubChem CID135122035
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione
SMILESCC(C)C/C(=N\c1ccc(Cl)cc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO2/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24/h3-10,12,18H,11H2,1-2H3/b22-17+
InChIKeyAXNRQEVHKYJZQK-OQKWZONESA-N
XLogP5.15
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione?
The IUPAC name of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione (CID 135122035) is 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione.
What is the SMILES notation for 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione?
The canonical SMILES for 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione is CC(C)C/C(=N\c1ccc(Cl)cc1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione?
The InChIKey is AXNRQEVHKYJZQK-OQKWZONESA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24/h3-10,12,18H,11H2,1-2H3/b22-17+.
What are the key properties of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione?
2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione has a molecular weight of 339.82 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]indene-1,3-dione is sourced from PubChem (CID 135122035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).