N'-tert-butyl-3-methyl-2-nitrobenzohydrazide

C12H17N3O3 — CID 141375033

IUPACN'-tert-butyl-3-methyl-2-nitrobenzohydrazide
SMILESCc1cccc(C(=O)NNC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-6-5-7-9(10(8)15(17)18)11(16)13-14-12(2,3)4/h5-7,14H,1-4H3,(H,13,16)
InChIKeyYFUPTGGHMZHYQR-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.94
Rot. Bonds3

About N'-tert-butyl-3-methyl-2-nitrobenzohydrazide

N'-tert-butyl-3-methyl-2-nitrobenzohydrazide (PubChem CID 141375033) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N'-tert-butyl-3-methyl-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-3-methyl-2-nitrobenzohydrazide
PubChem CID141375033
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN'-tert-butyl-3-methyl-2-nitrobenzohydrazide
SMILESCc1cccc(C(=O)NNC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-6-5-7-9(10(8)15(17)18)11(16)13-14-12(2,3)4/h5-7,14H,1-4H3,(H,13,16)
InChIKeyYFUPTGGHMZHYQR-UHFFFAOYSA-N
XLogP1.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
silver 3-methyl-2-nitrobenzoate
CID 162078770
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 106169517
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-3-methyl-2-nitrobenzohydrazide?
The IUPAC name of N'-tert-butyl-3-methyl-2-nitrobenzohydrazide (CID 141375033) is N'-tert-butyl-3-methyl-2-nitrobenzohydrazide.
What is the SMILES notation for N'-tert-butyl-3-methyl-2-nitrobenzohydrazide?
The canonical SMILES for N'-tert-butyl-3-methyl-2-nitrobenzohydrazide is Cc1cccc(C(=O)NNC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N'-tert-butyl-3-methyl-2-nitrobenzohydrazide?
The InChIKey is YFUPTGGHMZHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-5-7-9(10(8)15(17)18)11(16)13-14-12(2,3)4/h5-7,14H,1-4H3,(H,13,16).
What are the key properties of N'-tert-butyl-3-methyl-2-nitrobenzohydrazide?
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide has a molecular weight of 251.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-3-methyl-2-nitrobenzohydrazide is sourced from PubChem (CID 141375033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).