N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide

C17H17ClN2O4 — CID 18834437

IUPACN'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)C2CCC1(C(=O)NNC(=O)c1cccc(Cl)c1)C(=O)C2=O
InChIInChI=1S/C17H17ClN2O4/c1-16(2)11-6-7-17(16,13(22)12(11)21)15(24)20-19-14(23)9-4-3-5-10(18)8-9/h3-5,8,11H,6-7H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyZNGWOMFGIAZUSW-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.68
Rot. Bonds2

About N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide

N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 18834437) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID18834437
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC NameN'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)C2CCC1(C(=O)NNC(=O)c1cccc(Cl)c1)C(=O)C2=O
InChIInChI=1S/C17H17ClN2O4/c1-16(2)11-6-7-17(16,13(22)12(11)21)15(24)20-19-14(23)9-4-3-5-10(18)8-9/h3-5,8,11H,6-7H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyZNGWOMFGIAZUSW-UHFFFAOYSA-N
XLogP1.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_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 N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide (CID 18834437) is N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide is CC1(C)C2CCC1(C(=O)NNC(=O)c1cccc(Cl)c1)C(=O)C2=O.
What is the InChIKey of N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is ZNGWOMFGIAZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-16(2)11-6-7-17(16,13(22)12(11)21)15(24)20-19-14(23)9-4-3-5-10(18)8-9/h3-5,8,11H,6-7H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide?
N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 348.79 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorobenzoyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 18834437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).