methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate

C13H16N2O6 — CID 118276902

IUPACmethyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1c(C)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O6/c1-8-4-5-11(15(19)20)9(2)13(8)10(7-14(17)18)6-12(16)21-3/h4-5,10H,6-7H2,1-3H3
InChIKeyIBUOYPPRRBOXPV-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.14
Rot. Bonds6

About methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate

methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate (PubChem CID 118276902) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate
PubChem CID118276902
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1c(C)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O6/c1-8-4-5-11(15(19)20)9(2)13(8)10(7-14(17)18)6-12(16)21-3/h4-5,10H,6-7H2,1-3H3
InChIKeyIBUOYPPRRBOXPV-UHFFFAOYSA-N
XLogP2.14
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dimethoxymethyl)-1,3-dimethyl-4-nitrobenzene
CID 58374304
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
CID 18383983
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
methyl 3-fluoro-4-nitrobutanoate
CID 145275611
methyl 2-(2-amino-3-methyl-4-nitrophenyl)acetate
CID 171030711
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate?
The IUPAC name of methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate (CID 118276902) is methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate.
What is the SMILES notation for methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate?
The canonical SMILES for methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate is COC(=O)CC(C[N+](=O)[O-])c1c(C)ccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate?
The InChIKey is IBUOYPPRRBOXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8-4-5-11(15(19)20)9(2)13(8)10(7-14(17)18)6-12(16)21-3/h4-5,10H,6-7H2,1-3H3.
What are the key properties of methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate?
methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate has a molecular weight of 296.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate is sourced from PubChem (CID 118276902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).