[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone

C20H22N2O4 — CID 100648196

IUPAC[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone
SMILESC[C@H]1N(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CCOC1(C)C
InChIInChI=1S/C20H22N2O4/c1-14-20(2,3)26-12-11-21(14)17-10-9-16(13-18(17)22(24)25)19(23)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/t14-/m1/s1
InChIKeyFCZFLGRICSHOEU-CQSZACIVSA-N
MW354.41 g/mol
LogP3.83
Rot. Bonds4

About [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone

[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone (PubChem CID 100648196) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone
PubChem CID100648196
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone
SMILESC[C@H]1N(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CCOC1(C)C
InChIInChI=1S/C20H22N2O4/c1-14-20(2,3)26-12-11-21(14)17-10-9-16(13-18(17)22(24)25)19(23)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/t14-/m1/s1
InChIKeyFCZFLGRICSHOEU-CQSZACIVSA-N
XLogP3.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
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

[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97322036
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
(2R)-4-(4-benzoyl-2-nitrophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9108465
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone
CID 133379432

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone (CID 100648196) is [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone is C[C@H]1N(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CCOC1(C)C.
What is the InChIKey of [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone?
The InChIKey is FCZFLGRICSHOEU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-20(2,3)26-12-11-21(14)17-10-9-16(13-18(17)22(24)25)19(23)15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone?
[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone has a molecular weight of 354.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 100648196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).