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

C12H17N3O3 — CID 62155269

IUPAC5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
SMILESCC(C)C(C)NC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-7(2)8(3)14-12(16)10-6-9(13)4-5-11(10)15(17)18/h4-8H,13H2,1-3H3,(H,14,16)
InChIKeyVMRPXNHNSXFQKY-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.95
Rot. Bonds4

About 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide

5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide (PubChem CID 62155269) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
PubChem CID62155269
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
SMILESCC(C)C(C)NC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-7(2)8(3)14-12(16)10-6-9(13)4-5-11(10)15(17)18/h4-8H,13H2,1-3H3,(H,14,16)
InChIKeyVMRPXNHNSXFQKY-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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

5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide
CID 62159589
5-amino-N-(3-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 62161624
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
CID 106098370
5-amino-N-(2-fluoro-5-methylphenyl)-2-nitrobenzamide
CID 62156286
5-amino-N-(4-iodophenyl)-2-nitrobenzamide
CID 62155605
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
5-amino-N-(4-methylcyclohexyl)-2-nitrobenzamide
CID 62156540
N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide
CID 104829982
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide (CID 62155269) is 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide is CC(C)C(C)NC(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is VMRPXNHNSXFQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)8(3)14-12(16)10-6-9(13)4-5-11(10)15(17)18/h4-8H,13H2,1-3H3,(H,14,16).
What are the key properties of 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide?
5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 251.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 62155269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).