(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C11H11ClN2O4 — CID 107877647

IUPAC(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[C@@H](O)C1
InChIInChI=1S/C11H11ClN2O4/c12-9-2-1-7(5-10(9)14(17)18)11(16)13-4-3-8(15)6-13/h1-2,5,8,15H,3-4,6H2/t8-/m1/s1
InChIKeyDOKVQUKZNJPDSL-MRVPVSSYSA-N
MW270.67 g/mol
LogP1.46
Rot. Bonds2

About (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 107877647) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID107877647
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[C@@H](O)C1
InChIInChI=1S/C11H11ClN2O4/c12-9-2-1-7(5-10(9)14(17)18)11(16)13-4-3-8(15)6-13/h1-2,5,8,15H,3-4,6H2/t8-/m1/s1
InChIKeyDOKVQUKZNJPDSL-MRVPVSSYSA-N
XLogP1.46
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.46
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

(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941605
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 107877647) is (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[C@@H](O)C1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is DOKVQUKZNJPDSL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-9-2-1-7(5-10(9)14(17)18)11(16)13-4-3-8(15)6-13/h1-2,5,8,15H,3-4,6H2/t8-/m1/s1.
What are the key properties of (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 270.67 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 107877647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).