(3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one

C9H9ClN2O3S — CID 154598119

IUPAC(3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one
SMILESC[C@@H]1C(=O)NC(c2ccc(Cl)s2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3S/c1-4-8(12(14)15)7(11-9(4)13)5-2-3-6(10)16-5/h2-4,7-8H,1H3,(H,11,13)/t4-,7?,8-/m0/s1
InChIKeyCLBWPTPIVRMVAK-UKRDEHFBSA-N
MW260.70 g/mol
LogP1.85
Rot. Bonds2

About (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one

(3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one (PubChem CID 154598119) has the molecular formula C9H9ClN2O3S and a molecular weight of 260.70 g/mol. Its IUPAC name is (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one
PubChem CID154598119
Molecular FormulaC9H9ClN2O3S
Molecular Weight260.70 g/mol
Exact Mass260.00
IUPAC Name(3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one
SMILESC[C@@H]1C(=O)NC(c2ccc(Cl)s2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3S/c1-4-8(12(14)15)7(11-9(4)13)5-2-3-6(10)16-5/h2-4,7-8H,1H3,(H,11,13)/t4-,7?,8-/m0/s1
InChIKeyCLBWPTPIVRMVAK-UKRDEHFBSA-N
XLogP1.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one?
The IUPAC name of (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one (CID 154598119) is (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one?
The canonical SMILES for (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one is C[C@@H]1C(=O)NC(c2ccc(Cl)s2)[C@H]1[N+](=O)[O-].
What is the InChIKey of (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one?
The InChIKey is CLBWPTPIVRMVAK-UKRDEHFBSA-N. The full InChI is InChI=1S/C9H9ClN2O3S/c1-4-8(12(14)15)7(11-9(4)13)5-2-3-6(10)16-5/h2-4,7-8H,1H3,(H,11,13)/t4-,7?,8-/m0/s1.
What are the key properties of (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one?
(3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one has a molecular weight of 260.70 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-(5-chlorothiophen-2-yl)-3-methyl-4-nitropyrrolidin-2-one is sourced from PubChem (CID 154598119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).