4-methyl-5-nitrocyclohex-4-ene-1,3-dione

C7H7NO4 — CID 144511320

IUPAC4-methyl-5-nitrocyclohex-4-ene-1,3-dione
SMILESCC1=C([N+](=O)[O-])CC(=O)CC1=O
InChIInChI=1S/C7H7NO4/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H2,1H3
InChIKeyHUPGVLQUPKMLRG-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.47
Rot. Bonds1

About 4-methyl-5-nitrocyclohex-4-ene-1,3-dione

4-methyl-5-nitrocyclohex-4-ene-1,3-dione (PubChem CID 144511320) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-methyl-5-nitrocyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methyl-5-nitrocyclohex-4-ene-1,3-dione
PubChem CID144511320
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name4-methyl-5-nitrocyclohex-4-ene-1,3-dione
SMILESCC1=C([N+](=O)[O-])CC(=O)CC1=O
InChIInChI=1S/C7H7NO4/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H2,1H3
InChIKeyHUPGVLQUPKMLRG-UHFFFAOYSA-N
XLogP0.47
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-5-nitrocyclohex-4-ene-1,3-dione?
The IUPAC name of 4-methyl-5-nitrocyclohex-4-ene-1,3-dione (CID 144511320) is 4-methyl-5-nitrocyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-methyl-5-nitrocyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-methyl-5-nitrocyclohex-4-ene-1,3-dione is CC1=C([N+](=O)[O-])CC(=O)CC1=O.
What is the InChIKey of 4-methyl-5-nitrocyclohex-4-ene-1,3-dione?
The InChIKey is HUPGVLQUPKMLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H2,1H3.
What are the key properties of 4-methyl-5-nitrocyclohex-4-ene-1,3-dione?
4-methyl-5-nitrocyclohex-4-ene-1,3-dione has a molecular weight of 169.14 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitrocyclohex-4-ene-1,3-dione is sourced from PubChem (CID 144511320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).