(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide

C11H12ClN3O3 — CID 61180184

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCCN1
InChIInChI=1S/C11H12ClN3O3/c12-8-6-7(15(17)18)3-4-9(8)14-11(16)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2,(H,14,16)/t10-/m0/s1
InChIKeySIQFIFQWGVZVBC-JTQLQIEISA-N
MW269.69 g/mol
LogP1.94
Rot. Bonds3

About (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide

(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 61180184) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID61180184
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCCN1
InChIInChI=1S/C11H12ClN3O3/c12-8-6-7(15(17)18)3-4-9(8)14-11(16)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2,(H,14,16)/t10-/m0/s1
InChIKeySIQFIFQWGVZVBC-JTQLQIEISA-N
XLogP1.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.94
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-N-(2-chloro-5-nitrophenyl)piperidine-2-carboxamide
CID 104913032
(2R)-N-(2-fluoro-4-nitrophenyl)piperidine-2-carboxamide
CID 104913764
N-(2-methyl-4-nitrophenyl)piperidine-2-carboxamide
CID 43708505
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
CID 107744864
(2S)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 28881291
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide
CID 82909107
N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
CID 64563599
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
CID 104913031

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide (CID 61180184) is (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is SIQFIFQWGVZVBC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-8-6-7(15(17)18)3-4-9(8)14-11(16)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2,(H,14,16)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide?
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 269.69 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 61180184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).