(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone

C12H13ClN2O4 — CID 97329067

IUPAC(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCO1
InChIInChI=1S/C12H13ClN2O4/c1-8-7-14(4-5-19-8)12(16)9-2-3-11(15(17)18)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyOSCGPNHFNQMVTG-MRVPVSSYSA-N
MW284.70 g/mol
LogP2.11
Rot. Bonds2

About (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone

(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone (PubChem CID 97329067) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
PubChem CID97329067
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCO1
InChIInChI=1S/C12H13ClN2O4/c1-8-7-14(4-5-19-8)12(16)9-2-3-11(15(17)18)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyOSCGPNHFNQMVTG-MRVPVSSYSA-N
XLogP2.11
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.11
H-Bond Donors ≤ 50
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-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
CID 75509483
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968190
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
(3-chloro-4-nitrophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 82781380
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121134505
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone (CID 97329067) is (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCO1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
The InChIKey is OSCGPNHFNQMVTG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-8-7-14(4-5-19-8)12(16)9-2-3-11(15(17)18)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone has a molecular weight of 284.70 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 97329067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).