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

C9H7NO6-2 — CID 86610495

IUPAC4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(C(=O)[O-])=CC1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10(15)16/h2-4,6H,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyXYIPSNDOMJXBBC-UHFFFAOYSA-L
MW225.16 g/mol
LogP-2.37
Rot. Bonds3

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

4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate (PubChem CID 86610495) has the molecular formula C9H7NO6-2 and a molecular weight of 225.16 g/mol. Its IUPAC name is 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
PubChem CID86610495
Molecular FormulaC9H7NO6-2
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(C(=O)[O-])=CC1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10(15)16/h2-4,6H,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyXYIPSNDOMJXBBC-UHFFFAOYSA-L
XLogP-2.37
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-2.37
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 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
The IUPAC name of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate (CID 86610495) is 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate.
What is the SMILES notation for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
The canonical SMILES for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate is CC1(C(=O)[O-])C=CC(C(=O)[O-])=CC1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
The InChIKey is XYIPSNDOMJXBBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H9NO6/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10(15)16/h2-4,6H,1H3,(H,11,12)(H,13,14)/p-2.
What are the key properties of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate has a molecular weight of 225.16 g/mol, XLogP of -2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate is sourced from PubChem (CID 86610495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).