2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione

C14H12ClNO5 — CID 14301702

IUPAC2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione
SMILESCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C14H12ClNO5/c1-7-4-11(17)13(12(18)5-7)14(19)9-3-2-8(15)6-10(9)16(20)21/h2-3,6-7,13H,4-5H2,1H3
InChIKeyZUMLOCKAPDAWMX-UHFFFAOYSA-N
MW309.70 g/mol
LogP2.62
Rot. Bonds3

About 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione

2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione (PubChem CID 14301702) has the molecular formula C14H12ClNO5 and a molecular weight of 309.70 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione
PubChem CID14301702
Molecular FormulaC14H12ClNO5
Molecular Weight309.70 g/mol
Exact Mass309.04
IUPAC Name2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione
SMILESCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C14H12ClNO5/c1-7-4-11(17)13(12(18)5-7)14(19)9-3-2-8(15)6-10(9)16(20)21/h2-3,6-7,13H,4-5H2,1H3
InChIKeyZUMLOCKAPDAWMX-UHFFFAOYSA-N
XLogP2.62
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione?
The IUPAC name of 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione (CID 14301702) is 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione is CC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1.
What is the InChIKey of 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione?
The InChIKey is ZUMLOCKAPDAWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5/c1-7-4-11(17)13(12(18)5-7)14(19)9-3-2-8(15)6-10(9)16(20)21/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione?
2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione has a molecular weight of 309.70 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrobenzoyl)-5-methylcyclohexane-1,3-dione is sourced from PubChem (CID 14301702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).