(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone

C11H11ClN2O4 — CID 113331861

IUPAC(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cccc(Cl)c1[N+](=O)[O-])N1CCC(O)C1
InChIInChI=1S/C11H11ClN2O4/c12-9-3-1-2-8(10(9)14(17)18)11(16)13-5-4-7(15)6-13/h1-3,7,15H,4-6H2
InChIKeyMPPMXLNVNQGNSS-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.46
Rot. Bonds2

About (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone

(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 113331861) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID113331861
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cccc(Cl)c1[N+](=O)[O-])N1CCC(O)C1
InChIInChI=1S/C11H11ClN2O4/c12-9-3-1-2-8(10(9)14(17)18)11(16)13-5-4-7(15)6-13/h1-3,7,15H,4-6H2
InChIKeyMPPMXLNVNQGNSS-UHFFFAOYSA-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-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 79832674
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(2-chloro-3-nitro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300640
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 79831111

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone (CID 113331861) is (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1cccc(Cl)c1[N+](=O)[O-])N1CCC(O)C1.
What is the InChIKey of (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is MPPMXLNVNQGNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-9-3-1-2-8(10(9)14(17)18)11(16)13-5-4-7(15)6-13/h1-3,7,15H,4-6H2.
What are the key properties of (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
(3-chloro-2-nitrophenyl)-(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 (3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 113331861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).