(4-formyl-2-nitrophenyl) 3-chloropropanoate

C10H8ClNO5 — CID 87706211

IUPAC(4-formyl-2-nitrophenyl) 3-chloropropanoate
SMILESO=Cc1ccc(OC(=O)CCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClNO5/c11-4-3-10(14)17-9-2-1-7(6-13)5-8(9)12(15)16/h1-2,5-6H,3-4H2
InChIKeyPRZIBFKHEPMWAQ-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.94
Rot. Bonds5

About (4-formyl-2-nitrophenyl) 3-chloropropanoate

(4-formyl-2-nitrophenyl) 3-chloropropanoate (PubChem CID 87706211) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is (4-formyl-2-nitrophenyl) 3-chloropropanoate.

Molecular Properties

Compound Name(4-formyl-2-nitrophenyl) 3-chloropropanoate
PubChem CID87706211
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Name(4-formyl-2-nitrophenyl) 3-chloropropanoate
SMILESO=Cc1ccc(OC(=O)CCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClNO5/c11-4-3-10(14)17-9-2-1-7(6-13)5-8(9)12(15)16/h1-2,5-6H,3-4H2
InChIKeyPRZIBFKHEPMWAQ-UHFFFAOYSA-N
XLogP1.94
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
CID 123757501
4-methoxy-3-nitrobenzaldehyde
CID 700608
3-nitro-4-propoxybenzaldehyde
CID 28690176
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
(3-formylphenyl) 3-chloropropanoate
CID 87706674
2-(4-formyl-2-nitrophenyl)acetamide
CID 87921397
(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-nitrophenyl) 3-chloropropanoate?
The IUPAC name of (4-formyl-2-nitrophenyl) 3-chloropropanoate (CID 87706211) is (4-formyl-2-nitrophenyl) 3-chloropropanoate.
What is the SMILES notation for (4-formyl-2-nitrophenyl) 3-chloropropanoate?
The canonical SMILES for (4-formyl-2-nitrophenyl) 3-chloropropanoate is O=Cc1ccc(OC(=O)CCCl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-formyl-2-nitrophenyl) 3-chloropropanoate?
The InChIKey is PRZIBFKHEPMWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c11-4-3-10(14)17-9-2-1-7(6-13)5-8(9)12(15)16/h1-2,5-6H,3-4H2.
What are the key properties of (4-formyl-2-nitrophenyl) 3-chloropropanoate?
(4-formyl-2-nitrophenyl) 3-chloropropanoate has a molecular weight of 257.63 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-nitrophenyl) 3-chloropropanoate is sourced from PubChem (CID 87706211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).