2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid

C12H13N3O4S — CID 78596023

IUPAC2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-20-5-4-11(12(16)17)14-10-3-2-9(15(18)19)6-8(10)7-13/h2-3,6,11,14H,4-5H2,1H3,(H,16,17)
InChIKeyFWZAPDSDUJYOPN-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.08
Rot. Bonds7

About 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid

2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid (PubChem CID 78596023) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
PubChem CID78596023
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-20-5-4-11(12(16)17)14-10-3-2-9(15(18)19)6-8(10)7-13/h2-3,6,11,14H,4-5H2,1H3,(H,16,17)
InChIKeyFWZAPDSDUJYOPN-UHFFFAOYSA-N
XLogP2.08
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 89326043
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid
CID 82022185
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid
CID 170439793
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
CID 97327701
2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846633
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid (CID 78596023) is 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid is CSCCC(Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is FWZAPDSDUJYOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-20-5-4-11(12(16)17)14-10-3-2-9(15(18)19)6-8(10)7-13/h2-3,6,11,14H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid?
2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 295.32 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 78596023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).