3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide

C13H16ClN3O3 — CID 104971787

IUPAC3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CCCN1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN3O3/c14-10-6-9(7-12(8-10)17(19)20)13(18)16-5-3-11-2-1-4-15-11/h6-8,11,15H,1-5H2,(H,16,18)/t11-/m1/s1
InChIKeyUXDRGRWOWVDRQE-LLVKDONJSA-N
MW297.74 g/mol
LogP2.12
Rot. Bonds5

About 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide

3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide (PubChem CID 104971787) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
PubChem CID104971787
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
SMILESO=C(NCC[C@H]1CCCN1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN3O3/c14-10-6-9(7-12(8-10)17(19)20)13(18)16-5-3-11-2-1-4-15-11/h6-8,11,15H,1-5H2,(H,16,18)/t11-/m1/s1
InChIKeyUXDRGRWOWVDRQE-LLVKDONJSA-N
XLogP2.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.12
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

4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104955047
5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793853
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
1-cyclopropyl-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104971817
4-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104971798
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-indole-5-carboxamide
CID 104971982
5-chloro-2-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955212
5-chloro-2-fluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971959
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972296
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide (CID 104971787) is 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide is O=C(NCC[C@H]1CCCN1)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
The InChIKey is UXDRGRWOWVDRQE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-10-6-9(7-12(8-10)17(19)20)13(18)16-5-3-11-2-1-4-15-11/h6-8,11,15H,1-5H2,(H,16,18)/t11-/m1/s1.
What are the key properties of 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide?
3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide has a molecular weight of 297.74 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide is sourced from PubChem (CID 104971787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).