[4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone

C14H19N3O5 — CID 3116827

IUPAC[4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCOCC1
InChIInChI=1S/C14H19N3O5/c1-15(2)11-9-13(21-3)10(8-12(11)17(19)20)14(18)16-4-6-22-7-5-16/h8-9H,4-7H2,1-3H3
InChIKeyGCUVVWNGVRLXHR-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.14
Rot. Bonds4

About [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone

[4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 3116827) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID3116827
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name[4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCOCC1
InChIInChI=1S/C14H19N3O5/c1-15(2)11-9-13(21-3)10(8-12(11)17(19)20)14(18)16-4-6-22-7-5-16/h8-9H,4-7H2,1-3H3
InChIKeyGCUVVWNGVRLXHR-UHFFFAOYSA-N
XLogP1.14
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.14
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone (CID 3116827) is [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone is COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCOCC1.
What is the InChIKey of [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is GCUVVWNGVRLXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-15(2)11-9-13(21-3)10(8-12(11)17(19)20)14(18)16-4-6-22-7-5-16/h8-9H,4-7H2,1-3H3.
What are the key properties of [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone?
[4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 309.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-methoxy-5-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3116827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).