(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone

C12H13N3O6 — CID 3642904

IUPAC(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O6/c1-8-10(12(16)13-2-4-21-5-3-13)6-9(14(17)18)7-11(8)15(19)20/h6-7H,2-5H2,1H3
InChIKeyNWRSNWTUZJLEIV-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.28
Rot. Bonds3

About (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone

(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone (PubChem CID 3642904) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
PubChem CID3642904
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O6/c1-8-10(12(16)13-2-4-21-5-3-13)6-9(14(17)18)7-11(8)15(19)20/h6-7H,2-5H2,1H3
InChIKeyNWRSNWTUZJLEIV-UHFFFAOYSA-N
XLogP1.28
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
CID 2775587
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 78768583
(4-tert-butyl-2-nitrophenyl)-morpholin-4-ylmethanone
CID 118370997
[1-(2-methyl-3-nitrobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490741
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide
CID 60622382
2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
CID 7038377
2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726134
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 108741843
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 78853002

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone?
The IUPAC name of (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone (CID 3642904) is (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone.
What is the SMILES notation for (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone?
The canonical SMILES for (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone is Cc1c(C(=O)N2CCOCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone?
The InChIKey is NWRSNWTUZJLEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-8-10(12(16)13-2-4-21-5-3-13)6-9(14(17)18)7-11(8)15(19)20/h6-7H,2-5H2,1H3.
What are the key properties of (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone?
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone has a molecular weight of 295.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone is sourced from PubChem (CID 3642904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).