2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde

C12H15NO3 — CID 144676640

IUPAC2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde
SMILESCCc1cc(C)c(CC=O)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H15NO3/c1-4-10-7-8(2)11(5-6-14)12(9(10)3)13(15)16/h6-7H,4-5H2,1-3H3
InChIKeyFDECFJFJQLQZIK-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.52
Rot. Bonds4

About 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde

2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde (PubChem CID 144676640) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde
PubChem CID144676640
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde
SMILESCCc1cc(C)c(CC=O)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H15NO3/c1-4-10-7-8(2)11(5-6-14)12(9(10)3)13(15)16/h6-7H,4-5H2,1-3H3
InChIKeyFDECFJFJQLQZIK-UHFFFAOYSA-N
XLogP2.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde?
The IUPAC name of 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde (CID 144676640) is 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde?
The canonical SMILES for 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde is CCc1cc(C)c(CC=O)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde?
The InChIKey is FDECFJFJQLQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-10-7-8(2)11(5-6-14)12(9(10)3)13(15)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde?
2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde has a molecular weight of 221.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde is sourced from PubChem (CID 144676640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).