(2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one

C13H19N3O4 — CID 175634027

IUPAC(2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one
SMILESC=C/C=C(C(\NC)=C(/C)C(=O)N1CCOCC1)/[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-5-11(16(18)19)12(14-3)10(2)13(17)15-6-8-20-9-7-15/h4-5,14H,1,6-9H2,2-3H3/b11-5+,12-10-
InChIKeyGGAAVDQGUMMVRC-DDLJDJBVSA-N
MW281.31 g/mol
LogP0.69
Rot. Bonds5

About (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one

(2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one (PubChem CID 175634027) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one
PubChem CID175634027
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one
SMILESC=C/C=C(C(\NC)=C(/C)C(=O)N1CCOCC1)/[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-5-11(16(18)19)12(14-3)10(2)13(17)15-6-8-20-9-7-15/h4-5,14H,1,6-9H2,2-3H3/b11-5+,12-10-
InChIKeyGGAAVDQGUMMVRC-DDLJDJBVSA-N
XLogP0.69
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(E)-2-ethenyl-1-morpholin-4-ylbut-2-en-1-one
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2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
CID 76992411
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
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1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
(2E,3Z)-2-ethylidene-5-methyl-1-morpholin-4-ylhexa-3,5-dien-1-one
CID 166764494
N-[(1E,3E)-4-(4-morpholin-4-ylpiperidin-1-yl)-1-nitropenta-1,3-dienyl]methanimine
CID 129064982
2-imino-1-morpholin-4-ylpropan-1-one
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3,3-dimethyl-1-morpholin-4-ylbutane-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one?
The IUPAC name of (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one (CID 175634027) is (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one.
What is the SMILES notation for (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one?
The canonical SMILES for (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one is C=C/C=C(C(\NC)=C(/C)C(=O)N1CCOCC1)/[N+](=O)[O-].
What is the InChIKey of (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one?
The InChIKey is GGAAVDQGUMMVRC-DDLJDJBVSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-5-11(16(18)19)12(14-3)10(2)13(17)15-6-8-20-9-7-15/h4-5,14H,1,6-9H2,2-3H3/b11-5+,12-10-.
What are the key properties of (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one?
(2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one has a molecular weight of 281.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-methyl-3-(methylamino)-1-morpholin-4-yl-4-nitrohepta-2,4,6-trien-1-one is sourced from PubChem (CID 175634027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).