(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

C12H13ClN2O5 — CID 81203359

IUPAC(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCOC(CO)C1
InChIInChI=1S/C12H13ClN2O5/c13-11-2-1-8(15(18)19)5-10(11)12(17)14-3-4-20-9(6-14)7-16/h1-2,5,9,16H,3-4,6-7H2
InChIKeyQFEFCLZVKPQTOS-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.08
Rot. Bonds3

About (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 81203359) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
PubChem CID81203359
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCOC(CO)C1
InChIInChI=1S/C12H13ClN2O5/c13-11-2-1-8(15(18)19)5-10(11)12(17)14-3-4-20-9(6-14)7-16/h1-2,5,9,16H,3-4,6-7H2
InChIKeyQFEFCLZVKPQTOS-UHFFFAOYSA-N
XLogP1.08
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104783712
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
[2-(chloromethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784771
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(3,4-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207977
[2-(chloromethyl)morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 81210817
[4-(2-chloro-5-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81193435
(4-amino-2-chlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81205390
(2-chloro-5-hydroxyphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 106503111

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (CID 81203359) is (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCOC(CO)C1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The InChIKey is QFEFCLZVKPQTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-11-2-1-8(15(18)19)5-10(11)12(17)14-3-4-20-9(6-14)7-16/h1-2,5,9,16H,3-4,6-7H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 300.70 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 81203359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).