(3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone

C12H15N3O4 — CID 1249056

IUPAC(3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone
SMILESCc1c(N)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-10(13)6-9(7-11(8)15(17)18)12(16)14-2-4-19-5-3-14/h6-7H,2-5,13H2,1H3
InChIKeyRQVOKXDGGGUFAE-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.96
Rot. Bonds2

About (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone

(3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone (PubChem CID 1249056) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone
PubChem CID1249056
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone
SMILESCc1c(N)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-8-10(13)6-9(7-11(8)15(17)18)12(16)14-2-4-19-5-3-14/h6-7H,2-5,13H2,1H3
InChIKeyRQVOKXDGGGUFAE-UHFFFAOYSA-N
XLogP0.96
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
The IUPAC name of (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone (CID 1249056) is (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
The canonical SMILES for (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone is Cc1c(N)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
The InChIKey is RQVOKXDGGGUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8-10(13)6-9(7-11(8)15(17)18)12(16)14-2-4-19-5-3-14/h6-7H,2-5,13H2,1H3.
What are the key properties of (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
(3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone has a molecular weight of 265.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone is sourced from PubChem (CID 1249056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).