4-ethynyl-N-methyl-3-nitrobenzenesulfinamide

C9H8N2O3S — CID 142284264

IUPAC4-ethynyl-N-methyl-3-nitrobenzenesulfinamide
SMILESC#Cc1ccc(S(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3S/c1-3-7-4-5-8(15(14)10-2)6-9(7)11(12)13/h1,4-6,10H,2H3
InChIKeyQHYFCIDNOYSUOT-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.82
Rot. Bonds3

About 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide

4-ethynyl-N-methyl-3-nitrobenzenesulfinamide (PubChem CID 142284264) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide.

Molecular Properties

Compound Name4-ethynyl-N-methyl-3-nitrobenzenesulfinamide
PubChem CID142284264
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name4-ethynyl-N-methyl-3-nitrobenzenesulfinamide
SMILESC#Cc1ccc(S(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3S/c1-3-7-4-5-8(15(14)10-2)6-9(7)11(12)13/h1,4-6,10H,2H3
InChIKeyQHYFCIDNOYSUOT-UHFFFAOYSA-N
XLogP0.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
4-(4-ethynyl-3-nitrophenyl)aniline
CID 87287207
1-ethynyl-2-methyl-4-nitrobenzene
CID 15775052
2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate
CID 57331450
4-chloro-N-methylbenzenesulfinamide
CID 143373382
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide
CID 71558112
4-amino-3-nitrobenzenesulfinic acid
CID 46911807
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
2-ethynyl-1,3-dinitrobenzene
CID 174667874
2-ethynyl-1-nitro-4-phenylbenzene
CID 176548417
sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide?
The IUPAC name of 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide (CID 142284264) is 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide.
What is the SMILES notation for 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide?
The canonical SMILES for 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide is C#Cc1ccc(S(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide?
The InChIKey is QHYFCIDNOYSUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-3-7-4-5-8(15(14)10-2)6-9(7)11(12)13/h1,4-6,10H,2H3.
What are the key properties of 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide?
4-ethynyl-N-methyl-3-nitrobenzenesulfinamide has a molecular weight of 224.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-methyl-3-nitrobenzenesulfinamide is sourced from PubChem (CID 142284264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).