ethyl 3-formyl-5-methoxy-2-nitrobenzoate

C11H11NO6 — CID 171025047

IUPACethyl 3-formyl-5-methoxy-2-nitrobenzoate
SMILESCCOC(=O)c1cc(OC)cc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-3-18-11(14)9-5-8(17-2)4-7(6-13)10(9)12(15)16/h4-6H,3H2,1-2H3
InChIKeyVSQCSRXGFOSNGG-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.59
Rot. Bonds5

About ethyl 3-formyl-5-methoxy-2-nitrobenzoate

ethyl 3-formyl-5-methoxy-2-nitrobenzoate (PubChem CID 171025047) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is ethyl 3-formyl-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-formyl-5-methoxy-2-nitrobenzoate
PubChem CID171025047
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Nameethyl 3-formyl-5-methoxy-2-nitrobenzoate
SMILESCCOC(=O)c1cc(OC)cc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-3-18-11(14)9-5-8(17-2)4-7(6-13)10(9)12(15)16/h4-6H,3H2,1-2H3
InChIKeyVSQCSRXGFOSNGG-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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

3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
N-(3-formyl-5-methoxy-2-nitrophenyl)acetamide
CID 141315370
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
ethyl 2,3-dichloro-5-methoxybenzoate
CID 171006431

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-5-methoxy-2-nitrobenzoate?
The IUPAC name of ethyl 3-formyl-5-methoxy-2-nitrobenzoate (CID 171025047) is ethyl 3-formyl-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-formyl-5-methoxy-2-nitrobenzoate?
The canonical SMILES for ethyl 3-formyl-5-methoxy-2-nitrobenzoate is CCOC(=O)c1cc(OC)cc(C=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-formyl-5-methoxy-2-nitrobenzoate?
The InChIKey is VSQCSRXGFOSNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-3-18-11(14)9-5-8(17-2)4-7(6-13)10(9)12(15)16/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-formyl-5-methoxy-2-nitrobenzoate?
ethyl 3-formyl-5-methoxy-2-nitrobenzoate has a molecular weight of 253.21 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 171025047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).