N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide

C13H20N4O3 — CID 104829982

IUPACN-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(NN)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H20N4O3/c1-8(13(2,3)4)15-12(18)10-7-9(16-14)5-6-11(10)17(19)20/h5-8,16H,14H2,1-4H3,(H,15,18)
InChIKeyQDNICYIYVIXTIC-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.04
Rot. Bonds4

About N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide

N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide (PubChem CID 104829982) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide
PubChem CID104829982
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(NN)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H20N4O3/c1-8(13(2,3)4)15-12(18)10-7-9(16-14)5-6-11(10)17(19)20/h5-8,16H,14H2,1-4H3,(H,15,18)
InChIKeyQDNICYIYVIXTIC-UHFFFAOYSA-N
XLogP2.04
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-hydrazinyl-N-[1-(methylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 62249335
5-hydrazinyl-N-methyl-2-nitrobenzamide
CID 62248462
5-hydrazinyl-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 106331363
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
5-hydrazinyl-N-(5-methylhexyl)-2-nitrobenzamide
CID 115327339
N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide
CID 62170077
N-(2-ethoxypropyl)-5-hydrazinyl-2-nitrobenzamide
CID 113478196
5-hydrazinyl-N-(5-methyl-2-pyridinyl)-2-nitrobenzamide
CID 62238212
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453
N-butan-2-yl-5-hydrazinyl-N-methyl-2-nitrobenzamide
CID 55051038
5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
CID 62155269

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide (CID 104829982) is N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide is CC(NC(=O)c1cc(NN)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide?
The InChIKey is QDNICYIYVIXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(13(2,3)4)15-12(18)10-7-9(16-14)5-6-11(10)17(19)20/h5-8,16H,14H2,1-4H3,(H,15,18).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide?
N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide has a molecular weight of 280.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide is sourced from PubChem (CID 104829982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).