N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide

C13H16N4O5 — CID 3108515

IUPACN-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
SMILESCC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O5/c1-13(2,3)14-11(19)12(20)16-15-10(18)8-5-4-6-9(7-8)17(21)22/h4-7H,1-3H3,(H,14,19)(H,15,18)(H,16,20)
InChIKeyURXYMNAGVPADIN-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.27
Rot. Bonds2

About N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide

N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide (PubChem CID 3108515) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
PubChem CID3108515
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC NameN-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
SMILESCC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O5/c1-13(2,3)14-11(19)12(20)16-15-10(18)8-5-4-6-9(7-8)17(21)22/h4-7H,1-3H3,(H,14,19)(H,15,18)(H,16,20)
InChIKeyURXYMNAGVPADIN-UHFFFAOYSA-N
XLogP0.27
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
2-[2-(3-bromobenzoyl)hydrazinyl]-N-tert-butyl-2-oxoacetamide
CID 3108510
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
CID 65261361
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
CID 121000620

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide?
The IUPAC name of N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide (CID 3108515) is N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide.
What is the SMILES notation for N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide?
The canonical SMILES for N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide is CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide?
The InChIKey is URXYMNAGVPADIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-13(2,3)14-11(19)12(20)16-15-10(18)8-5-4-6-9(7-8)17(21)22/h4-7H,1-3H3,(H,14,19)(H,15,18)(H,16,20).
What are the key properties of N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide?
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide has a molecular weight of 308.29 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide is sourced from PubChem (CID 3108515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).