2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione

C14H14ClNO7S — CID 175908668

IUPAC2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)C1=CC(Cl)([N+](=O)[O-])C(C(=O)C2C(=O)CCCC2=O)C=C1
InChIInChI=1S/C14H14ClNO7S/c1-24(22,23)8-5-6-9(14(15,7-8)16(20)21)13(19)12-10(17)3-2-4-11(12)18/h5-7,9,12H,2-4H2,1H3
InChIKeyXIRUUXJTUXNBPL-UHFFFAOYSA-N
MW375.79 g/mol
LogP0.82
Rot. Bonds4

About 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione

2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione (PubChem CID 175908668) has the molecular formula C14H14ClNO7S and a molecular weight of 375.79 g/mol. Its IUPAC name is 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione
PubChem CID175908668
Molecular FormulaC14H14ClNO7S
Molecular Weight375.79 g/mol
Exact Mass375.02
IUPAC Name2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)C1=CC(Cl)([N+](=O)[O-])C(C(=O)C2C(=O)CCCC2=O)C=C1
InChIInChI=1S/C14H14ClNO7S/c1-24(22,23)8-5-6-9(14(15,7-8)16(20)21)13(19)12-10(17)3-2-4-11(12)18/h5-7,9,12H,2-4H2,1H3
InChIKeyXIRUUXJTUXNBPL-UHFFFAOYSA-N
XLogP0.82
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione (CID 175908668) is 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione is CS(=O)(=O)C1=CC(Cl)([N+](=O)[O-])C(C(=O)C2C(=O)CCCC2=O)C=C1.
What is the InChIKey of 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione?
The InChIKey is XIRUUXJTUXNBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO7S/c1-24(22,23)8-5-6-9(14(15,7-8)16(20)21)13(19)12-10(17)3-2-4-11(12)18/h5-7,9,12H,2-4H2,1H3.
What are the key properties of 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione?
2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione has a molecular weight of 375.79 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 175908668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).