2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine

C12H13N3O5S — CID 43099297

IUPAC2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C12H13N3O5S/c1-9-10(15(17)18)4-2-5-11(9)21(19,20)14-7-3-6-12(14)13-8-16/h2,4-5,12H,3,6-7H2,1H3
InChIKeyCSBBHVDPWZPFDZ-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.35
Rot. Bonds4

About 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine

2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine (PubChem CID 43099297) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine
PubChem CID43099297
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C12H13N3O5S/c1-9-10(15(17)18)4-2-5-11(9)21(19,20)14-7-3-6-12(14)13-8-16/h2,4-5,12H,3,6-7H2,1H3
InChIKeyCSBBHVDPWZPFDZ-UHFFFAOYSA-N
XLogP1.35
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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

[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
CID 63363150
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine (CID 43099297) is 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is CSBBHVDPWZPFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-9-10(15(17)18)4-2-5-11(9)21(19,20)14-7-3-6-12(14)13-8-16/h2,4-5,12H,3,6-7H2,1H3.
What are the key properties of 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine?
2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 311.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 43099297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).