(5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine

C13H19N3O3 — CID 137455798

IUPAC(5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine
SMILESCOC1=C[C@H](C)C(N2CCOCC2)=C(N=O)C=C1N
InChIInChI=1S/C13H19N3O3/c1-9-7-12(18-2)10(14)8-11(15-17)13(9)16-3-5-19-6-4-16/h7-9H,3-6,14H2,1-2H3/t9-/m0/s1
InChIKeyOJNRZUBGIPIODR-VIFPVBQESA-N
MW265.31 g/mol
LogP1.32
Rot. Bonds3

About (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine

(5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine (PubChem CID 137455798) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name(5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine
PubChem CID137455798
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine
SMILESCOC1=C[C@H](C)C(N2CCOCC2)=C(N=O)C=C1N
InChIInChI=1S/C13H19N3O3/c1-9-7-12(18-2)10(14)8-11(15-17)13(9)16-3-5-19-6-4-16/h7-9H,3-6,14H2,1-2H3/t9-/m0/s1
InChIKeyOJNRZUBGIPIODR-VIFPVBQESA-N
XLogP1.32
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(7-Methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine
CID 139420776

Frequently Asked Questions

What is the IUPAC name of (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine?
The IUPAC name of (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine (CID 137455798) is (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine is COC1=C[C@H](C)C(N2CCOCC2)=C(N=O)C=C1N.
What is the InChIKey of (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine?
The InChIKey is OJNRZUBGIPIODR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-7-12(18-2)10(14)8-11(15-17)13(9)16-3-5-19-6-4-16/h7-9H,3-6,14H2,1-2H3/t9-/m0/s1.
What are the key properties of (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine?
(5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine has a molecular weight of 265.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methoxy-5-methyl-4-morpholin-4-yl-3-nitrosocyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 137455798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).