4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

C19H19ClN4O5 — CID 3382868

IUPAC4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19ClN4O5/c1-11-3-4-12(2)15(9-11)21-17(25)7-8-18(26)22-23-19(27)13-5-6-14(20)16(10-13)24(28)29/h3-6,9-10H,7-8H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeyNDSOKHHUFBMBBJ-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.04
Rot. Bonds6

About 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (PubChem CID 3382868) has the molecular formula C19H19ClN4O5 and a molecular weight of 418.84 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
PubChem CID3382868
Molecular FormulaC19H19ClN4O5
Molecular Weight418.84 g/mol
Exact Mass418.10
IUPAC Name4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19ClN4O5/c1-11-3-4-12(2)15(9-11)21-17(25)7-8-18(26)22-23-19(27)13-5-6-14(20)16(10-13)24(28)29/h3-6,9-10H,7-8H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeyNDSOKHHUFBMBBJ-UHFFFAOYSA-N
XLogP3.04
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.04
H-Bond Donors ≤ 53
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

4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 4554325
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-(2,4-dimethylphenyl)-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3505980
N-(2,5-dimethylphenyl)-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 3342447
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
4-chloro-N-(2-methyl-5-sulfamoylphenyl)-3-nitrobenzamide
CID 4547924
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567778
4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3550936
N-(2,5-dimethylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103606052
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (CID 3382868) is 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The InChIKey is NDSOKHHUFBMBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5/c1-11-3-4-12(2)15(9-11)21-17(25)7-8-18(26)22-23-19(27)13-5-6-14(20)16(10-13)24(28)29/h3-6,9-10H,7-8H2,1-2H3,(H,21,25)(H,22,26)(H,23,27).
What are the key properties of 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide has a molecular weight of 418.84 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3382868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).