N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide

C18H20ClN3O4 — CID 4728574

IUPACN'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
SMILESC=C1C2(C(=O)NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CCC(C2)C1(C)C
InChIInChI=1S/C18H20ClN3O4/c1-10-17(2,3)12-6-7-18(10,9-12)16(24)21-20-15(23)11-4-5-13(19)14(8-11)22(25)26/h4-5,8,12H,1,6-7,9H2,2-3H3,(H,20,23)(H,21,24)
InChIKeyUIWBUZBTBPUMSY-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.39
Rot. Bonds3

About N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide

N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 4728574) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID4728574
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC NameN'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
SMILESC=C1C2(C(=O)NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CCC(C2)C1(C)C
InChIInChI=1S/C18H20ClN3O4/c1-10-17(2,3)12-6-7-18(10,9-12)16(24)21-20-15(23)11-4-5-13(19)14(8-11)22(25)26/h4-5,8,12H,1,6-7,9H2,2-3H3,(H,20,23)(H,21,24)
InChIKeyUIWBUZBTBPUMSY-UHFFFAOYSA-N
XLogP3.39
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
4-chloro-N'-(cyclohexanecarbonyl)-3-nitrobenzohydrazide
CID 3383684
N'-(4-chloro-3-nitrobenzoyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
CID 4731288
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
4-chloro-N-(1-cyanocyclobutyl)-3-nitrobenzamide
CID 61217403
4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3555282

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide (CID 4728574) is N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide is C=C1C2(C(=O)NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CCC(C2)C1(C)C.
What is the InChIKey of N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is UIWBUZBTBPUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-10-17(2,3)12-6-7-18(10,9-12)16(24)21-20-15(23)11-4-5-13(19)14(8-11)22(25)26/h4-5,8,12H,1,6-7,9H2,2-3H3,(H,20,23)(H,21,24).
What are the key properties of N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide?
N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 377.83 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-nitrobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 4728574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).