4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid

C12H12N2O4S — CID 114187767

IUPAC4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
SMILESC#CCSCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S/c1-2-6-19-7-5-13-10-8-9(12(15)16)3-4-11(10)14(17)18/h1,3-4,8,13H,5-7H2,(H,15,16)
InChIKeyNERTWXQCSQGUQS-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.07
Rot. Bonds7

About 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid

4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid (PubChem CID 114187767) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
PubChem CID114187767
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
SMILESC#CCSCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S/c1-2-6-19-7-5-13-10-8-9(12(15)16)3-4-11(10)14(17)18/h1,3-4,8,13H,5-7H2,(H,15,16)
InChIKeyNERTWXQCSQGUQS-UHFFFAOYSA-N
XLogP2.07
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353
5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 107302333
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 114187753
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 106430576
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The IUPAC name of 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid (CID 114187767) is 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The canonical SMILES for 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid is C#CCSCCNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The InChIKey is NERTWXQCSQGUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-6-19-7-5-13-10-8-9(12(15)16)3-4-11(10)14(17)18/h1,3-4,8,13H,5-7H2,(H,15,16).
What are the key properties of 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid has a molecular weight of 280.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 114187767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).