(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C13H14Cl2N2O4 — CID 104958545

IUPAC(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C13H14Cl2N2O4/c1-7-5-16(6-8(2)21-7)13(18)9-3-10(14)12(15)11(4-9)17(19)20/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyJVHBGJTYDXDRRC-OCAPTIKFSA-N
MW333.17 g/mol
LogP3.15
Rot. Bonds2

About (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 104958545) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID104958545
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C13H14Cl2N2O4/c1-7-5-16(6-8(2)21-7)13(18)9-3-10(14)12(15)11(4-9)17(19)20/h3-4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyJVHBGJTYDXDRRC-OCAPTIKFSA-N
XLogP3.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.15
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

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61053029
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62059401
(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62331028
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
(3-chloro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 143211757

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 104958545) is (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C[C@H](C)O1.
What is the InChIKey of (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is JVHBGJTYDXDRRC-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-7-5-16(6-8(2)21-7)13(18)9-3-10(14)12(15)11(4-9)17(19)20/h3-4,7-8H,5-6H2,1-2H3/t7-,8+.
What are the key properties of (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 333.17 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 104958545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).