2-nitro-3-sulfanylbenzamide

C7H6N2O3S — CID 151776475

IUPAC2-nitro-3-sulfanylbenzamide
SMILESNC(=O)c1cccc(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O3S/c8-7(10)4-2-1-3-5(13)6(4)9(11)12/h1-3,13H,(H2,8,10)
InChIKeyRTRKZZQURYVPHY-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.98
Rot. Bonds2

About 2-nitro-3-sulfanylbenzamide

2-nitro-3-sulfanylbenzamide (PubChem CID 151776475) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-nitro-3-sulfanylbenzamide.

Molecular Properties

Compound Name2-nitro-3-sulfanylbenzamide
PubChem CID151776475
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Name2-nitro-3-sulfanylbenzamide
SMILESNC(=O)c1cccc(S)c1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O3S/c8-7(10)4-2-1-3-5(13)6(4)9(11)12/h1-3,13H,(H2,8,10)
InChIKeyRTRKZZQURYVPHY-UHFFFAOYSA-N
XLogP0.98
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.98
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-nitro-3-sulfanylbenzoyl chloride;zinc
CID 174848151
3-acetamido-2-nitrobenzamide
CID 142159478
2-nitro-3-[4-(trifluoromethyl)phenyl]benzamide
CID 22245167
2-chloro-3-sulfanylbenzamide
CID 118238415
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
2-(3-chloro-2-nitrophenoxy)benzamide
CID 104835314
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide
CID 87891854
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-sulfanylbenzamide?
The IUPAC name of 2-nitro-3-sulfanylbenzamide (CID 151776475) is 2-nitro-3-sulfanylbenzamide.
What is the SMILES notation for 2-nitro-3-sulfanylbenzamide?
The canonical SMILES for 2-nitro-3-sulfanylbenzamide is NC(=O)c1cccc(S)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-sulfanylbenzamide?
The InChIKey is RTRKZZQURYVPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c8-7(10)4-2-1-3-5(13)6(4)9(11)12/h1-3,13H,(H2,8,10).
What are the key properties of 2-nitro-3-sulfanylbenzamide?
2-nitro-3-sulfanylbenzamide has a molecular weight of 198.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-sulfanylbenzamide is sourced from PubChem (CID 151776475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).