2-methyl-5-nitroaniline sulfate

C7H8N2O6S-2 — CID 20841862

IUPAC2-methyl-5-nitroaniline sulfate
SMILESCc1ccc([N+](=O)[O-])cc1N.O=S(=O)([O-])[O-]
InChIInChI=1S/C7H8N2O2.H2O4S/c1-5-2-3-6(9(10)11)4-7(5)8;1-5(2,3)4/h2-4H,8H2,1H3;(H2,1,2,3,4)/p-2
InChIKeyJNISSFMGFHAVBD-UHFFFAOYSA-L
MW248.22 g/mol
LogP0.15
Rot. Bonds1

About 2-methyl-5-nitroaniline sulfate

2-methyl-5-nitroaniline sulfate (PubChem CID 20841862) has the molecular formula C7H8N2O6S-2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-methyl-5-nitroaniline sulfate.

Molecular Properties

Compound Name2-methyl-5-nitroaniline sulfate
PubChem CID20841862
Molecular FormulaC7H8N2O6S-2
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name2-methyl-5-nitroaniline sulfate
SMILESCc1ccc([N+](=O)[O-])cc1N.O=S(=O)([O-])[O-]
InChIInChI=1S/C7H8N2O2.H2O4S/c1-5-2-3-6(9(10)11)4-7(5)8;1-5(2,3)4/h2-4H,8H2,1H3;(H2,1,2,3,4)/p-2
InChIKeyJNISSFMGFHAVBD-UHFFFAOYSA-L
XLogP0.15
TPSA149.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

aniline;2-methyl-5-nitroaniline
CID 154966094
5-nitro-2-(trideuteriomethyl)aniline
CID 59470960
3-methoxypropan-1-amine;2-methyl-5-nitroaniline
CID 159209336
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442
CID 174757863
CID 174757863

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitroaniline sulfate?
The IUPAC name of 2-methyl-5-nitroaniline sulfate (CID 20841862) is 2-methyl-5-nitroaniline sulfate.
What is the SMILES notation for 2-methyl-5-nitroaniline sulfate?
The canonical SMILES for 2-methyl-5-nitroaniline sulfate is Cc1ccc([N+](=O)[O-])cc1N.O=S(=O)([O-])[O-].
What is the InChIKey of 2-methyl-5-nitroaniline sulfate?
The InChIKey is JNISSFMGFHAVBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N2O2.H2O4S/c1-5-2-3-6(9(10)11)4-7(5)8;1-5(2,3)4/h2-4H,8H2,1H3;(H2,1,2,3,4)/p-2.
What are the key properties of 2-methyl-5-nitroaniline sulfate?
2-methyl-5-nitroaniline sulfate has a molecular weight of 248.22 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitroaniline sulfate is sourced from PubChem (CID 20841862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).