1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid

C11H12N2O4S — CID 144522687

IUPAC1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NSc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C11H12N2O4S/c14-10(15)11(6-3-7-11)12-18-9-5-2-1-4-8(9)13(16)17/h1-2,4-5,12H,3,6-7H2,(H,14,15)
InChIKeyBAFSHHRGXXHVKM-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.20
Rot. Bonds5

About 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid

1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid (PubChem CID 144522687) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
PubChem CID144522687
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NSc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C11H12N2O4S/c14-10(15)11(6-3-7-11)12-18-9-5-2-1-4-8(9)13(16)17/h1-2,4-5,12H,3,6-7H2,(H,14,15)
InChIKeyBAFSHHRGXXHVKM-UHFFFAOYSA-N
XLogP2.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.20
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-nitrophenyl)sulfanylamino]cyclohex-3-ene-1-carboxylic acid
CID 71390080
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 87823456
1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 107810989
1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164856
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 133126775
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid (CID 144522687) is 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid is O=C(O)C1(NSc2ccccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid?
The InChIKey is BAFSHHRGXXHVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-10(15)11(6-3-7-11)12-18-9-5-2-1-4-8(9)13(16)17/h1-2,4-5,12H,3,6-7H2,(H,14,15).
What are the key properties of 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid?
1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 144522687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).