methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate

C11H10ClNO6 — CID 86664208

IUPACmethyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-6(11(15)18-2)19-10-8(12)3-7(5-14)4-9(10)13(16)17/h3-6H,1-2H3
InChIKeyRFZLVNLXGVUOJK-UHFFFAOYSA-N
MW287.66 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate

methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate (PubChem CID 86664208) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate
PubChem CID86664208
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-6(11(15)18-2)19-10-8(12)3-7(5-14)4-9(10)13(16)17/h3-6H,1-2H3
InChIKeyRFZLVNLXGVUOJK-UHFFFAOYSA-N
XLogP2.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl (2R)-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoate
CID 42573597
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126410787
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332
(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
CID 122601562
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549
methyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309671
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309674
N-carbamoyl-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanamide
CID 43117158
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate?
The IUPAC name of methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate (CID 86664208) is methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate.
What is the SMILES notation for methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate?
The canonical SMILES for methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate is COC(=O)C(C)Oc1c(Cl)cc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate?
The InChIKey is RFZLVNLXGVUOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-6(11(15)18-2)19-10-8(12)3-7(5-14)4-9(10)13(16)17/h3-6H,1-2H3.
What are the key properties of methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate?
methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate has a molecular weight of 287.66 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate is sourced from PubChem (CID 86664208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).