2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid

C14H14N2O4S — CID 68505317

IUPAC2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(O)N1CC=CC1c1cc([N+](=O)[O-])ccc1SC1CC1
InChIInChI=1S/C14H14N2O4S/c17-14(18)15-7-1-2-12(15)11-8-9(16(19)20)3-6-13(11)21-10-4-5-10/h1-3,6,8,10,12H,4-5,7H2,(H,17,18)
InChIKeyFFSYSOKOZAWPGL-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.44
Rot. Bonds4

About 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid

2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 68505317) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID68505317
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(O)N1CC=CC1c1cc([N+](=O)[O-])ccc1SC1CC1
InChIInChI=1S/C14H14N2O4S/c17-14(18)15-7-1-2-12(15)11-8-9(16(19)20)3-6-13(11)21-10-4-5-10/h1-3,6,8,10,12H,4-5,7H2,(H,17,18)
InChIKeyFFSYSOKOZAWPGL-UHFFFAOYSA-N
XLogP3.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 68506068
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
2-cyclopropyl-4-nitrophenol
CID 58858109
(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 174219788
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfanylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59191811
2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
CID 86596189
(S)-N-[1-(2-cyclopropylsulfanyl-5-nitrophenyl)prop-2-enyl]methanesulfinamide
CID 70582226
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 68505317) is 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid is O=C(O)N1CC=CC1c1cc([N+](=O)[O-])ccc1SC1CC1.
What is the InChIKey of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is FFSYSOKOZAWPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-14(18)15-7-1-2-12(15)11-8-9(16(19)20)3-6-13(11)21-10-4-5-10/h1-3,6,8,10,12H,4-5,7H2,(H,17,18).
What are the key properties of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 68505317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).