2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione

C15H14ClNO5 — CID 14301687

IUPAC2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CCC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H14ClNO5/c1-15(2)6-5-11(18)12(14(15)20)13(19)9-4-3-8(16)7-10(9)17(21)22/h3-4,7,12H,5-6H2,1-2H3
InChIKeyCBZFFORBDJHIIT-UHFFFAOYSA-N
MW323.73 g/mol
LogP3.01
Rot. Bonds3

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

2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione (PubChem CID 14301687) has the molecular formula C15H14ClNO5 and a molecular weight of 323.73 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione
PubChem CID14301687
Molecular FormulaC15H14ClNO5
Molecular Weight323.73 g/mol
Exact Mass323.06
IUPAC Name2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CCC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H14ClNO5/c1-15(2)6-5-11(18)12(14(15)20)13(19)9-4-3-8(16)7-10(9)17(21)22/h3-4,7,12H,5-6H2,1-2H3
InChIKeyCBZFFORBDJHIIT-UHFFFAOYSA-N
XLogP3.01
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 53.01
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)-4,4-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione (CID 14301687) is 2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione is CC1(C)CCC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione?
The InChIKey is CBZFFORBDJHIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5/c1-15(2)6-5-11(18)12(14(15)20)13(19)9-4-3-8(16)7-10(9)17(21)22/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione?
2-(4-chloro-2-nitrobenzoyl)-4,4-dimethylcyclohexane-1,3-dione has a molecular weight of 323.73 g/mol, XLogP of 3.01, 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)-4,4-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 14301687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).