methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate

C11H11NO6 — CID 171024296

IUPACmethyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(OC)cc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-17-9-3-7(5-10(14)18-2)11(12(15)16)8(4-9)6-13/h3-4,6H,5H2,1-2H3
InChIKeyNYDDNASJIYEFDM-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate

methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate (PubChem CID 171024296) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
PubChem CID171024296
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namemethyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(OC)cc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-17-9-3-7(5-10(14)18-2)11(12(15)16)8(4-9)6-13/h3-4,6H,5H2,1-2H3
InChIKeyNYDDNASJIYEFDM-UHFFFAOYSA-N
XLogP1.13
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.13
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

N-(3-formyl-5-methoxy-2-nitrophenyl)acetamide
CID 141315370
3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
ethyl 3-formyl-5-methoxy-2-nitrobenzoate
CID 171025047
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
methyl 2-(5-amino-3-methyl-2-nitrophenyl)acetate
CID 171030736
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
CID 171024715
methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
CID 164598415
methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate
CID 87452513

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate (CID 171024296) is methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate is COC(=O)Cc1cc(OC)cc(C=O)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate?
The InChIKey is NYDDNASJIYEFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-9-3-7(5-10(14)18-2)11(12(15)16)8(4-9)6-13/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate?
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate has a molecular weight of 253.21 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate is sourced from PubChem (CID 171024296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).