2-methyl-1-nitro-3-(sulfamoylamino)benzene

C7H9N3O4S — CID 112573289

IUPAC2-methyl-1-nitro-3-(sulfamoylamino)benzene
SMILESCc1c(NS(N)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-5-6(9-15(8,13)14)3-2-4-7(5)10(11)12/h2-4,9H,1H3,(H2,8,13,14)
InChIKeyPSAUPAGWNPONRW-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.52
Rot. Bonds3

About 2-methyl-1-nitro-3-(sulfamoylamino)benzene

2-methyl-1-nitro-3-(sulfamoylamino)benzene (PubChem CID 112573289) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-methyl-1-nitro-3-(sulfamoylamino)benzene.

Molecular Properties

Compound Name2-methyl-1-nitro-3-(sulfamoylamino)benzene
PubChem CID112573289
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name2-methyl-1-nitro-3-(sulfamoylamino)benzene
SMILESCc1c(NS(N)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-5-6(9-15(8,13)14)3-2-4-7(5)10(11)12/h2-4,9H,1H3,(H2,8,13,14)
InChIKeyPSAUPAGWNPONRW-UHFFFAOYSA-N
XLogP0.52
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
N-(2-methyl-3-nitrophenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629391
3-hydroxy-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
CID 107810881
(2-methyl-3-nitrophenyl)urea
CID 22416531
1-hydroxy-3-nitro-2-(sulfamoylamino)benzene
CID 107681501
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
1-(2-chlorophenyl)-N-(2-methyl-3-nitrophenyl)methanesulfonamide
CID 17257593
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
N-(methylsulfamoyl)-2-nitroaniline
CID 127505599
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide
CID 106467579

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitro-3-(sulfamoylamino)benzene?
The IUPAC name of 2-methyl-1-nitro-3-(sulfamoylamino)benzene (CID 112573289) is 2-methyl-1-nitro-3-(sulfamoylamino)benzene.
What is the SMILES notation for 2-methyl-1-nitro-3-(sulfamoylamino)benzene?
The canonical SMILES for 2-methyl-1-nitro-3-(sulfamoylamino)benzene is Cc1c(NS(N)(=O)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitro-3-(sulfamoylamino)benzene?
The InChIKey is PSAUPAGWNPONRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S/c1-5-6(9-15(8,13)14)3-2-4-7(5)10(11)12/h2-4,9H,1H3,(H2,8,13,14).
What are the key properties of 2-methyl-1-nitro-3-(sulfamoylamino)benzene?
2-methyl-1-nitro-3-(sulfamoylamino)benzene has a molecular weight of 231.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitro-3-(sulfamoylamino)benzene is sourced from PubChem (CID 112573289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).