ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate

C18H16ClNO7 — CID 19372398

IUPACethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C2CC21
InChIInChI=1S/C18H16ClNO7/c1-3-27-17(24)18(2)11-7-10(11)15(22)13(16(18)23)14(21)9-5-4-8(19)6-12(9)20(25)26/h4-6,10-11,13H,3,7H2,1-2H3
InChIKeyIRWIIXTUWNYPKL-UHFFFAOYSA-N
MW393.78 g/mol
LogP2.40
Rot. Bonds5

About ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate

ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 19372398) has the molecular formula C18H16ClNO7 and a molecular weight of 393.78 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
PubChem CID19372398
Molecular FormulaC18H16ClNO7
Molecular Weight393.78 g/mol
Exact Mass393.06
IUPAC Nameethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C2CC21
InChIInChI=1S/C18H16ClNO7/c1-3-27-17(24)18(2)11-7-10(11)15(22)13(16(18)23)14(21)9-5-4-8(19)6-12(9)20(25)26/h4-6,10-11,13H,3,7H2,1-2H3
InChIKeyIRWIIXTUWNYPKL-UHFFFAOYSA-N
XLogP2.40
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate (CID 19372398) is ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)C1(C)C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C2CC21.
What is the InChIKey of ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is IRWIIXTUWNYPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO7/c1-3-27-17(24)18(2)11-7-10(11)15(22)13(16(18)23)14(21)9-5-4-8(19)6-12(9)20(25)26/h4-6,10-11,13H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate?
ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 393.78 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 19372398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).