dimethyl 2-nitrobenzene-1,4-dicarboxylate

C10H9NO6 — CID 21364

IUPACdimethyl 2-nitrobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3
InChIKeyPAYWCKGMOYQZAW-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.17
Rot. Bonds3

About dimethyl 2-nitrobenzene-1,4-dicarboxylate

dimethyl 2-nitrobenzene-1,4-dicarboxylate (PubChem CID 21364) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is dimethyl 2-nitrobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-nitrobenzene-1,4-dicarboxylate
PubChem CID21364
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Namedimethyl 2-nitrobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3
InChIKeyPAYWCKGMOYQZAW-UHFFFAOYSA-N
XLogP1.17
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-nitrobenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-nitrobenzene-1,4-dicarboxylate (CID 21364) is dimethyl 2-nitrobenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-nitrobenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-nitrobenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2-nitrobenzene-1,4-dicarboxylate?
The InChIKey is PAYWCKGMOYQZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3.
What are the key properties of dimethyl 2-nitrobenzene-1,4-dicarboxylate?
dimethyl 2-nitrobenzene-1,4-dicarboxylate has a molecular weight of 239.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-nitrobenzene-1,4-dicarboxylate is sourced from PubChem (CID 21364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).