N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide

C12H16N2O4S — CID 47051897

IUPACN-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H16N2O4S/c1-2-5-19-8-12(16)13-7-9-6-10(14(17)18)3-4-11(9)15/h3-4,6,15H,2,5,7-8H2,1H3,(H,13,16)
InChIKeyXJARMGNUZONYHC-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.06
Rot. Bonds7

About N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide

N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide (PubChem CID 47051897) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide
PubChem CID47051897
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H16N2O4S/c1-2-5-19-8-12(16)13-7-9-6-10(14(17)18)3-4-11(9)15/h3-4,6,15H,2,5,7-8H2,1H3,(H,13,16)
InChIKeyXJARMGNUZONYHC-UHFFFAOYSA-N
XLogP2.06
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 120699103
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-morpholin-4-ylacetamide chloride
CID 53351842
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
4-ethoxy-N-[2-[(2-hydroxy-5-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 46521637
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 46521650
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
CID 58581757
2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide
CID 17415401

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide (CID 47051897) is N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide is CCCSCC(=O)NCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide?
The InChIKey is XJARMGNUZONYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-2-5-19-8-12(16)13-7-9-6-10(14(17)18)3-4-11(9)15/h3-4,6,15H,2,5,7-8H2,1H3,(H,13,16).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide?
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide has a molecular weight of 284.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide is sourced from PubChem (CID 47051897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).