[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol

C12H15ClN2O3 — CID 66262013

IUPAC[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(CN2CCC[C@H]2CO)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-12-6-10(15(17)18)4-3-9(12)7-14-5-1-2-11(14)8-16/h3-4,6,11,16H,1-2,5,7-8H2/t11-/m0/s1
InChIKeyDNYUTQPMCSIJPM-NSHDSACASA-N
MW270.72 g/mol
LogP2.20
Rot. Bonds4

About [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 66262013) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
PubChem CID66262013
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(CN2CCC[C@H]2CO)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-12-6-10(15(17)18)4-3-9(12)7-14-5-1-2-11(14)8-16/h3-4,6,11,16H,1-2,5,7-8H2/t11-/m0/s1
InChIKeyDNYUTQPMCSIJPM-NSHDSACASA-N
XLogP2.20
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.20
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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Related Compounds

(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681499
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol (CID 66262013) is [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol is O=[N+]([O-])c1ccc(CN2CCC[C@H]2CO)c(Cl)c1.
What is the InChIKey of [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is DNYUTQPMCSIJPM-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-12-6-10(15(17)18)4-3-9(12)7-14-5-1-2-11(14)8-16/h3-4,6,11,16H,1-2,5,7-8H2/t11-/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 270.72 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 66262013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).