5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one

C14H15N3O6 — CID 4747333

IUPAC5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)NC(c2cc(OC)c(O)c([N+](=O)[O-])c2)C1C(C)=O
InChIInChI=1S/C14H15N3O6/c1-6-11(7(2)18)12(16-14(20)15-6)8-4-9(17(21)22)13(19)10(5-8)23-3/h4-5,11-12,19H,1H2,2-3H3,(H2,15,16,20)
InChIKeyBKWXAEFHTBMGLO-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.38
Rot. Bonds4

About 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one

5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one (PubChem CID 4747333) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one
PubChem CID4747333
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)NC(c2cc(OC)c(O)c([N+](=O)[O-])c2)C1C(C)=O
InChIInChI=1S/C14H15N3O6/c1-6-11(7(2)18)12(16-14(20)15-6)8-4-9(17(21)22)13(19)10(5-8)23-3/h4-5,11-12,19H,1H2,2-3H3,(H2,15,16,20)
InChIKeyBKWXAEFHTBMGLO-UHFFFAOYSA-N
XLogP1.38
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.38
H-Bond Donors ≤ 53
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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Related Compounds

2-methylpropyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4751022
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917100
(4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)imidazolidin-2-one
CID 171252740
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395
methyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5162709
ethyl 6-ethyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843777
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
propyl (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071287
propyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071285
propan-2-yl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843774

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one (CID 4747333) is 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one is C=C1NC(=O)NC(c2cc(OC)c(O)c([N+](=O)[O-])c2)C1C(C)=O.
What is the InChIKey of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one?
The InChIKey is BKWXAEFHTBMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-6-11(7(2)18)12(16-14(20)15-6)8-4-9(17(21)22)13(19)10(5-8)23-3/h4-5,11-12,19H,1H2,2-3H3,(H2,15,16,20).
What are the key properties of 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one?
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one has a molecular weight of 321.29 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one is sourced from PubChem (CID 4747333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).