(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone

C13H15IN2O4 — CID 43430989

IUPAC(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cc([N+](=O)[O-])ccc2I)CCO1
InChIInChI=1S/C13H15IN2O4/c1-13(2)8-15(5-6-20-13)12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyPJSQVOHGDQOQFU-UHFFFAOYSA-N
MW390.18 g/mol
LogP2.45
Rot. Bonds2

About (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone

(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone (PubChem CID 43430989) has the molecular formula C13H15IN2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
PubChem CID43430989
Molecular FormulaC13H15IN2O4
Molecular Weight390.18 g/mol
Exact Mass390.01
IUPAC Name(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cc([N+](=O)[O-])ccc2I)CCO1
InChIInChI=1S/C13H15IN2O4/c1-13(2)8-15(5-6-20-13)12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyPJSQVOHGDQOQFU-UHFFFAOYSA-N
XLogP2.45
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-iodophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 113222975
(2,2-dimethylmorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297173
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
CID 106812725
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
2-iodo-5-nitrobenzoic acid
CID 3848745
[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 55866995
(3-chloro-4-nitrophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 82781380
1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55922520
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(5-bromo-2-hydroxyphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 86981386
(5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 65307467

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone?
The IUPAC name of (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone (CID 43430989) is (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone.
What is the SMILES notation for (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone?
The canonical SMILES for (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone is CC1(C)CN(C(=O)c2cc([N+](=O)[O-])ccc2I)CCO1.
What is the InChIKey of (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone?
The InChIKey is PJSQVOHGDQOQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O4/c1-13(2)8-15(5-6-20-13)12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone?
(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone has a molecular weight of 390.18 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone is sourced from PubChem (CID 43430989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).