dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate

C13H14N2O7 — CID 71391978

IUPACdimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1cc([N+](=O)[O-])ccc1OC)C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-20-11-5-4-8(15(18)19)6-9(11)14-10(13(17)22-3)7-12(16)21-2/h4-6H,7H2,1-3H3/b14-10+
InChIKeyMSOXUJBXFACWFF-GXDHUFHOSA-N
MW310.26 g/mol
LogP1.41
Rot. Bonds6

About dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate

dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate (PubChem CID 71391978) has the molecular formula C13H14N2O7 and a molecular weight of 310.26 g/mol. Its IUPAC name is dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
PubChem CID71391978
Molecular FormulaC13H14N2O7
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Namedimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1cc([N+](=O)[O-])ccc1OC)C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-20-11-5-4-8(15(18)19)6-9(11)14-10(13(17)22-3)7-12(16)21-2/h4-6H,7H2,1-3H3/b14-10+
InChIKeyMSOXUJBXFACWFF-GXDHUFHOSA-N
XLogP1.41
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
dimethyl 2-(3-methoxy-2-methylphenyl)iminobutanedioate
CID 91245516
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
CID 86677221
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate?
The IUPAC name of dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate (CID 71391978) is dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate.
What is the SMILES notation for dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate?
The canonical SMILES for dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate is COC(=O)C/C(=N\c1cc([N+](=O)[O-])ccc1OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate?
The InChIKey is MSOXUJBXFACWFF-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H14N2O7/c1-20-11-5-4-8(15(18)19)6-9(11)14-10(13(17)22-3)7-12(16)21-2/h4-6H,7H2,1-3H3/b14-10+.
What are the key properties of dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate?
dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate has a molecular weight of 310.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate is sourced from PubChem (CID 71391978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).