2-chloro-3-(4-nitrophenyl)propanal

C9H8ClNO3 — CID 5105372

IUPAC2-chloro-3-(4-nitrophenyl)propanal
SMILESO=CC(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8ClNO3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,6,8H,5H2
InChIKeyHLWJRKYWLUZVJK-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.94
Rot. Bonds4

About 2-chloro-3-(4-nitrophenyl)propanal

2-chloro-3-(4-nitrophenyl)propanal (PubChem CID 5105372) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-chloro-3-(4-nitrophenyl)propanal.

Molecular Properties

Compound Name2-chloro-3-(4-nitrophenyl)propanal
PubChem CID5105372
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name2-chloro-3-(4-nitrophenyl)propanal
SMILESO=CC(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8ClNO3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,6,8H,5H2
InChIKeyHLWJRKYWLUZVJK-UHFFFAOYSA-N
XLogP1.94
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chloro-3-(4-nitrophenyl)propanal?
The IUPAC name of 2-chloro-3-(4-nitrophenyl)propanal (CID 5105372) is 2-chloro-3-(4-nitrophenyl)propanal.
What is the SMILES notation for 2-chloro-3-(4-nitrophenyl)propanal?
The canonical SMILES for 2-chloro-3-(4-nitrophenyl)propanal is O=CC(Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-3-(4-nitrophenyl)propanal?
The InChIKey is HLWJRKYWLUZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-8(6-12)5-7-1-3-9(4-2-7)11(13)14/h1-4,6,8H,5H2.
What are the key properties of 2-chloro-3-(4-nitrophenyl)propanal?
2-chloro-3-(4-nitrophenyl)propanal has a molecular weight of 213.62 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-nitrophenyl)propanal is sourced from PubChem (CID 5105372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).