3-(4-nitrophenyl)propanal

C9H9NO3 — CID 11298290

IUPAC3-(4-nitrophenyl)propanal
SMILESO=CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-7H,1-2H2
InChIKeyXEVAHIITWCRKEB-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.73
Rot. Bonds4

About 3-(4-nitrophenyl)propanal

3-(4-nitrophenyl)propanal (PubChem CID 11298290) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-(4-nitrophenyl)propanal.

Molecular Properties

Compound Name3-(4-nitrophenyl)propanal
PubChem CID11298290
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name3-(4-nitrophenyl)propanal
SMILESO=CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-7H,1-2H2
InChIKeyXEVAHIITWCRKEB-UHFFFAOYSA-N
XLogP1.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.73
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 3-(4-nitrophenyl)propanal?
The IUPAC name of 3-(4-nitrophenyl)propanal (CID 11298290) is 3-(4-nitrophenyl)propanal.
What is the SMILES notation for 3-(4-nitrophenyl)propanal?
The canonical SMILES for 3-(4-nitrophenyl)propanal is O=CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)propanal?
The InChIKey is XEVAHIITWCRKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-7H,1-2H2.
What are the key properties of 3-(4-nitrophenyl)propanal?
3-(4-nitrophenyl)propanal has a molecular weight of 179.18 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)propanal is sourced from PubChem (CID 11298290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).