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

C12H14N2O4S — CID 114187753

IUPAC4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
SMILESC=CCSCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-2-6-19-7-5-13-10-8-9(12(15)16)3-4-11(10)14(17)18/h2-4,8,13H,1,5-7H2,(H,15,16)
InChIKeyALJOCKRGMDUPJY-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.62
Rot. Bonds8

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

4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid (PubChem CID 114187753) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
PubChem CID114187753
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
SMILESC=CCSCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-2-6-19-7-5-13-10-8-9(12(15)16)3-4-11(10)14(17)18/h2-4,8,13H,1,5-7H2,(H,15,16)
InChIKeyALJOCKRGMDUPJY-UHFFFAOYSA-N
XLogP2.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
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3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
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CID 82784596
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-(methylamino)-4-nitrobenzoic acid
CID 22184623

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The IUPAC name of 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid (CID 114187753) is 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The canonical SMILES for 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid is C=CCSCCNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The InChIKey is ALJOCKRGMDUPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-6-19-7-5-13-10-8-9(12(15)16)3-4-11(10)14(17)18/h2-4,8,13H,1,5-7H2,(H,15,16).
What are the key properties of 4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid?
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid has a molecular weight of 282.32 g/mol, XLogP of 2.62, 8 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-enylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 114187753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).