(2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone

C12H13FN2O4 — CID 43377404

IUPAC(2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])ccc2F)CCO1
InChIInChI=1S/C12H13FN2O4/c1-8-7-14(4-5-19-8)12(16)10-6-9(15(17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyDTHMWOYBAANAFQ-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.59
Rot. Bonds2

About (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone

(2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone (PubChem CID 43377404) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone
PubChem CID43377404
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])ccc2F)CCO1
InChIInChI=1S/C12H13FN2O4/c1-8-7-14(4-5-19-8)12(16)10-6-9(15(17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyDTHMWOYBAANAFQ-UHFFFAOYSA-N
XLogP1.59
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone?
The IUPAC name of (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone (CID 43377404) is (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone?
The canonical SMILES for (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])ccc2F)CCO1.
What is the InChIKey of (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone?
The InChIKey is DTHMWOYBAANAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-8-7-14(4-5-19-8)12(16)10-6-9(15(17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone?
(2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone has a molecular weight of 268.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 43377404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).