1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid

C12H12N2O5S — CID 65453650

IUPAC1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
SMILESCSc1ccc(C(=O)NC2(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5S/c1-20-9-3-2-7(6-8(9)14(18)19)10(15)13-12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyMOUGPNCYUOCLRT-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.66
Rot. Bonds5

About 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid

1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 65453650) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
PubChem CID65453650
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
SMILESCSc1ccc(C(=O)NC2(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5S/c1-20-9-3-2-7(6-8(9)14(18)19)10(15)13-12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyMOUGPNCYUOCLRT-UHFFFAOYSA-N
XLogP1.66
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255
N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
CID 83202866

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid (CID 65453650) is 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid is CSc1ccc(C(=O)NC2(C(=O)O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is MOUGPNCYUOCLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-20-9-3-2-7(6-8(9)14(18)19)10(15)13-12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65453650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).