(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one

C17H11ClN2O4 — CID 6544582

IUPAC(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one
SMILESCC(=O)[C@H]1C(=O)c2cc([N+](=O)[O-])ccc2/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C17H11ClN2O4/c1-9(21)15-16(19-11-4-2-3-10(18)7-11)13-6-5-12(20(23)24)8-14(13)17(15)22/h2-8,15H,1H3/b19-16+/t15-/m1/s1
InChIKeyLARNELFPDHMAOY-ZBQKJFDRSA-N
MW342.74 g/mol
LogP3.77
Rot. Bonds3

About (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one

(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one (PubChem CID 6544582) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one.

Molecular Properties

Compound Name(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one
PubChem CID6544582
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one
SMILESCC(=O)[C@H]1C(=O)c2cc([N+](=O)[O-])ccc2/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C17H11ClN2O4/c1-9(21)15-16(19-11-4-2-3-10(18)7-11)13-6-5-12(20(23)24)8-14(13)17(15)22/h2-8,15H,1H3/b19-16+/t15-/m1/s1
InChIKeyLARNELFPDHMAOY-ZBQKJFDRSA-N
XLogP3.77
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one?
The IUPAC name of (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one (CID 6544582) is (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one.
What is the SMILES notation for (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one?
The canonical SMILES for (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one is CC(=O)[C@H]1C(=O)c2cc([N+](=O)[O-])ccc2/C1=N\c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one?
The InChIKey is LARNELFPDHMAOY-ZBQKJFDRSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c1-9(21)15-16(19-11-4-2-3-10(18)7-11)13-6-5-12(20(23)24)8-14(13)17(15)22/h2-8,15H,1H3/b19-16+/t15-/m1/s1.
What are the key properties of (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one?
(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one has a molecular weight of 342.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one is sourced from PubChem (CID 6544582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).