1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide

C11H16N4O4 — CID 173236616

IUPAC1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide
SMILESCOc1cc(OC)c(C=N[N+]([O-])=C(N)N)c(OC)c1
InChIInChI=1S/C11H16N4O4/c1-17-7-4-9(18-2)8(10(5-7)19-3)6-14-15(16)11(12)13/h4-6H,12-13H2,1-3H3
InChIKeyUYZFESYFRCMLCC-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.17
Rot. Bonds5

About 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide

1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide (PubChem CID 173236616) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide.

Molecular Properties

Compound Name1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide
PubChem CID173236616
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide
SMILESCOc1cc(OC)c(C=N[N+]([O-])=C(N)N)c(OC)c1
InChIInChI=1S/C11H16N4O4/c1-17-7-4-9(18-2)8(10(5-7)19-3)6-14-15(16)11(12)13/h4-6H,12-13H2,1-3H3
InChIKeyUYZFESYFRCMLCC-UHFFFAOYSA-N
XLogP-0.17
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(2,4,6-trimethoxyphenyl)methylidene]sulfamoyl fluoride
CID 163366457
(Z)-N-propan-2-yloxy-1-(2,4,6-trimethoxyphenyl)methanimine
CID 10562827
[(2,4,6-trimethoxyphenyl)methylideneamino] cyclopropanecarboxylate
CID 85273118
1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide
CID 173236987
[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 5092533
[(Z)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]thiourea
CID 136717021
[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 135679545
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
CID 101022784
CID 101022784
(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
CID 135023920
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
2-methyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79330053

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide?
The IUPAC name of 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide (CID 173236616) is 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide.
What is the SMILES notation for 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide?
The canonical SMILES for 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide is COc1cc(OC)c(C=N[N+]([O-])=C(N)N)c(OC)c1.
What is the InChIKey of 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide?
The InChIKey is UYZFESYFRCMLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-17-7-4-9(18-2)8(10(5-7)19-3)6-14-15(16)11(12)13/h4-6H,12-13H2,1-3H3.
What are the key properties of 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide?
1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide has a molecular weight of 268.27 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide is sourced from PubChem (CID 173236616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).