dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate

C11H13NO6 — CID 163679496

IUPACdimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C)C([N+](=O)[O-])=C1
InChIInChI=1S/C11H13NO6/c1-6-4-7(10(13)17-2)8(11(14)18-3)5-9(6)12(15)16/h5-6H,4H2,1-3H3
InChIKeyJJPKSTVQYMBMQI-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.83
Rot. Bonds3

About dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate

dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate (PubChem CID 163679496) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate
PubChem CID163679496
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Namedimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C)C([N+](=O)[O-])=C1
InChIInChI=1S/C11H13NO6/c1-6-4-7(10(13)17-2)8(11(14)18-3)5-9(6)12(15)16/h5-6H,4H2,1-3H3
InChIKeyJJPKSTVQYMBMQI-UHFFFAOYSA-N
XLogP0.83
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.83
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

Methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
CID 172514211
Methyl 4-amino-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 118463448
Methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 144787090
Methyl 5-methoxyimino-6-methyl-4-nitrocyclohexa-1,3-diene-1-carboxylate
CID 151067944
Methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163429641

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate (CID 163679496) is dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(C)C([N+](=O)[O-])=C1.
What is the InChIKey of dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate?
The InChIKey is JJPKSTVQYMBMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-6-4-7(10(13)17-2)8(11(14)18-3)5-9(6)12(15)16/h5-6H,4H2,1-3H3.
What are the key properties of dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate?
dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate has a molecular weight of 255.23 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-4-nitrocyclohexa-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 163679496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).