N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide

C18H19ClN4O4 — CID 163422962

IUPACN-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide
SMILESCc1ncccc1C(=O)N(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C18H19ClN4O4/c1-11-13(6-5-9-20-11)17(25)22(18(2,3)4)21-16(24)14-10-12(19)7-8-15(14)23(26)27/h5-10H,1-4H3,(H,21,24)
InChIKeyAKBCZUSIJOHJHK-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.54
Rot. Bonds3

About N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide

N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide (PubChem CID 163422962) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide
PubChem CID163422962
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC NameN-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide
SMILESCc1ncccc1C(=O)N(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C18H19ClN4O4/c1-11-13(6-5-9-20-11)17(25)22(18(2,3)4)21-16(24)14-10-12(19)7-8-15(14)23(26)27/h5-10H,1-4H3,(H,21,24)
InChIKeyAKBCZUSIJOHJHK-UHFFFAOYSA-N
XLogP3.54
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N'-(2-chlorobenzoyl)-2-nitrobenzohydrazide
CID 101234458
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
N-tert-butyl-N'-(2-fluorobenzoyl)-2-nitrobenzohydrazide;trihydrochloride
CID 70295139
N'-tert-butyl-2,3-dimethyl-N'-(2-nitrobenzoyl)benzohydrazide
CID 139683569
N'-benzoyl-N-tert-butyl-2-nitrobenzohydrazide
CID 14626553
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
N-tert-butyl-2-chloro-N'-(2,3,4,5-tetrafluorobenzoyl)pyridine-3-carbohydrazide
CID 141400792
5-chloro-N'-ethyl-N'-(4-methylphenyl)-2-nitrobenzohydrazide
CID 9092755
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide?
The IUPAC name of N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide (CID 163422962) is N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide.
What is the SMILES notation for N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide?
The canonical SMILES for N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide is Cc1ncccc1C(=O)N(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide?
The InChIKey is AKBCZUSIJOHJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-11-13(6-5-9-20-11)17(25)22(18(2,3)4)21-16(24)14-10-12(19)7-8-15(14)23(26)27/h5-10H,1-4H3,(H,21,24).
What are the key properties of N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide?
N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide has a molecular weight of 390.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(5-chloro-2-nitrobenzoyl)-2-methylpyridine-3-carbohydrazide is sourced from PubChem (CID 163422962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).