(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one

C19H16N2O4 — CID 98236510

IUPAC(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
SMILESCCc1ccccc1/N=C1/c2c(cccc2[N+](=O)[O-])C(=O)[C@H]1C(C)=O
InChIInChI=1S/C19H16N2O4/c1-3-12-7-4-5-9-14(12)20-18-16(11(2)22)19(23)13-8-6-10-15(17(13)18)21(24)25/h4-10,16H,3H2,1-2H3/b20-18+/t16-/m0/s1
InChIKeyPAGUEJMIVOWZAG-RJCBAWPRSA-N
MW336.35 g/mol
LogP3.68
Rot. Bonds4

About (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one

(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one (PubChem CID 98236510) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one.

Molecular Properties

Compound Name(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
PubChem CID98236510
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
SMILESCCc1ccccc1/N=C1/c2c(cccc2[N+](=O)[O-])C(=O)[C@H]1C(C)=O
InChIInChI=1S/C19H16N2O4/c1-3-12-7-4-5-9-14(12)20-18-16(11(2)22)19(23)13-8-6-10-15(17(13)18)21(24)25/h4-10,16H,3H2,1-2H3/b20-18+/t16-/m0/s1
InChIKeyPAGUEJMIVOWZAG-RJCBAWPRSA-N
XLogP3.68
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.68
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 (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one?
The IUPAC name of (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one (CID 98236510) is (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one.
What is the SMILES notation for (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one?
The canonical SMILES for (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one is CCc1ccccc1/N=C1/c2c(cccc2[N+](=O)[O-])C(=O)[C@H]1C(C)=O.
What is the InChIKey of (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one?
The InChIKey is PAGUEJMIVOWZAG-RJCBAWPRSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-3-12-7-4-5-9-14(12)20-18-16(11(2)22)19(23)13-8-6-10-15(17(13)18)21(24)25/h4-10,16H,3H2,1-2H3/b20-18+/t16-/m0/s1.
What are the key properties of (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one?
(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one has a molecular weight of 336.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one is sourced from PubChem (CID 98236510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).