3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline

C11H18N4O4S — CID 80929129

IUPAC3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline
SMILESCC(C)(CNc1cc(NN)cc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C11H18N4O4S/c1-11(2,20(3,18)19)7-13-8-4-9(14-12)6-10(5-8)15(16)17/h4-6,13-14H,7,12H2,1-3H3
InChIKeyPUFLSWRZBHLCPG-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.12
Rot. Bonds6

About 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline

3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline (PubChem CID 80929129) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline.

Molecular Properties

Compound Name3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline
PubChem CID80929129
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline
SMILESCC(C)(CNc1cc(NN)cc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C11H18N4O4S/c1-11(2,20(3,18)19)7-13-8-4-9(14-12)6-10(5-8)15(16)17/h4-6,13-14H,7,12H2,1-3H3
InChIKeyPUFLSWRZBHLCPG-UHFFFAOYSA-N
XLogP1.12
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
CID 103466749
N-(2,2-dimethylheptyl)-3-hydrazinyl-5-nitroaniline
CID 80929398
2-(3-hydrazinyl-5-nitroanilino)acetamide
CID 80931618
N-(3-ethylpentan-3-yl)-3-hydrazinyl-5-nitroaniline
CID 80915908
3-(3-hydrazinyl-5-nitroanilino)propan-1-ol
CID 80944084
3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80913011
3-hydrazinyl-N-[(2-methylcyclohexyl)methyl]-5-nitroaniline
CID 80901526
N-(2-methyl-2-methylsulfonylpropyl)-4-nitropyridin-2-amine
CID 79563520
3-hydrazinyl-5-nitro-N-propan-2-ylaniline
CID 80932452
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
3-hydrazinyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitroaniline
CID 114181142
3-hydrazinyl-5-nitro-N-(pyridin-4-ylmethyl)aniline
CID 80943435

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline?
The IUPAC name of 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline (CID 80929129) is 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline.
What is the SMILES notation for 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline?
The canonical SMILES for 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline is CC(C)(CNc1cc(NN)cc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline?
The InChIKey is PUFLSWRZBHLCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-11(2,20(3,18)19)7-13-8-4-9(14-12)6-10(5-8)15(16)17/h4-6,13-14H,7,12H2,1-3H3.
What are the key properties of 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline?
3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline has a molecular weight of 302.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline is sourced from PubChem (CID 80929129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).