(3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone

C12H14N2O4 — CID 777806

IUPAC(3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone
SMILESCc1cc(C(=O)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-9-8-10(2-3-11(9)14(16)17)12(15)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeySXKBDTPTTWBEJU-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.38
Rot. Bonds2

About (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone

(3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone (PubChem CID 777806) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone
PubChem CID777806
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone
SMILESCc1cc(C(=O)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-9-8-10(2-3-11(9)14(16)17)12(15)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeySXKBDTPTTWBEJU-UHFFFAOYSA-N
XLogP1.38
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.38
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

Morpholino(4-nitrophenyl)methanone
CID 220838
N,N-Dimethyl-4-nitro-benzamide
CID 138975
(4-Nitrophenyl)[4-(propan-2-yl)piperazin-1-yl]methanone
CID 764416
1-(Morpholin-4-yl)-2-(2-nitrophenyl)ethan-1-one
CID 827569
1-(4-Nitrobenzoyl)piperidine
CID 225468
4-[(2,6-Dimethylmorpholin-4-yl)carbonyl]aniline
CID 577562
4-(Morpholine-4-carbonyl)aniline
CID 577815
3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 692238
4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 743310
Morpholine, 4-(o-nitrocinnamoyl)-, (E)-
CID 759082
(4-Benzylpiperazin-1-yl)(3-methyl-4-nitrophenyl)methanone
CID 777811
Ethyl 2-[tert-butyl(2-nitrobenzoyl)amino]acetate
CID 2807560

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone (CID 777806) is (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone is Cc1cc(C(=O)N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone?
The InChIKey is SXKBDTPTTWBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-9-8-10(2-3-11(9)14(16)17)12(15)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone?
(3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone has a molecular weight of 250.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-morpholin-4-ylmethanone is sourced from PubChem (CID 777806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).