3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide

C12H17N3O3 — CID 115548201

IUPAC3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-4-12(2,3)14-11(16)8-6-5-7-9(13)10(8)15(17)18/h5-7H,4,13H2,1-3H3,(H,14,16)
InChIKeyJZPLYJWFNGCPPZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.10
Rot. Bonds4

About 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide

3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide (PubChem CID 115548201) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
PubChem CID115548201
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-4-12(2,3)14-11(16)8-6-5-7-9(13)10(8)15(17)18/h5-7H,4,13H2,1-3H3,(H,14,16)
InChIKeyJZPLYJWFNGCPPZ-UHFFFAOYSA-N
XLogP2.10
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
3-amino-N-(2-ethylcyclopropyl)-2-nitrobenzamide
CID 114109641
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydrazinyl-2-nitrobenzamide
CID 106098487

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide (CID 115548201) is 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide is CCC(C)(C)NC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is JZPLYJWFNGCPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-12(2,3)14-11(16)8-6-5-7-9(13)10(8)15(17)18/h5-7H,4,13H2,1-3H3,(H,14,16).
What are the key properties of 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 251.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115548201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).