N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide

C20H23ClN4O6 — CID 4731288

IUPACN'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
SMILESCN1C(=O)C2(C)CC(C)(C(=O)NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC(C)(C2)C1=O
InChIInChI=1S/C20H23ClN4O6/c1-18(8-19(2)10-20(3,9-18)17(29)24(4)16(19)28)15(27)23-22-14(26)11-5-6-12(21)13(7-11)25(30)31/h5-7H,8-10H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyYXWJBGZKBASSRY-UHFFFAOYSA-N
MW450.88 g/mol
LogP2.21
Rot. Bonds3

About N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide

N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide (PubChem CID 4731288) has the molecular formula C20H23ClN4O6 and a molecular weight of 450.88 g/mol. Its IUPAC name is N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
PubChem CID4731288
Molecular FormulaC20H23ClN4O6
Molecular Weight450.88 g/mol
Exact Mass450.13
IUPAC NameN'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
SMILESCN1C(=O)C2(C)CC(C)(C(=O)NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC(C)(C2)C1=O
InChIInChI=1S/C20H23ClN4O6/c1-18(8-19(2)10-20(3,9-18)17(29)24(4)16(19)28)15(27)23-22-14(26)11-5-6-12(21)13(7-11)25(30)31/h5-7H,8-10H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyYXWJBGZKBASSRY-UHFFFAOYSA-N
XLogP2.21
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4-dichlorobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
CID 4731290
1,3,5,7-tetramethyl-N'-(4-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
CID 4731224
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728574
4-chloro-N'-(cyclohexanecarbonyl)-3-nitrobenzohydrazide
CID 3383684
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3555282
N-(4-chloro-2-methylphenyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731190
4-chloro-N'-[2-(4-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168126

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide?
The IUPAC name of N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide (CID 4731288) is N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide.
What is the SMILES notation for N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide?
The canonical SMILES for N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide is CN1C(=O)C2(C)CC(C)(C(=O)NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC(C)(C2)C1=O.
What is the InChIKey of N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide?
The InChIKey is YXWJBGZKBASSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O6/c1-18(8-19(2)10-20(3,9-18)17(29)24(4)16(19)28)15(27)23-22-14(26)11-5-6-12(21)13(7-11)25(30)31/h5-7H,8-10H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide?
N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide has a molecular weight of 450.88 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide is sourced from PubChem (CID 4731288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).