1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide

C9H10N6O6 — CID 173236987

IUPAC1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide
SMILESCOc1c(C=N[N+]([O-])=C(N)N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N6O6/c1-21-8-5(4-12-13(16)9(10)11)2-6(14(17)18)3-7(8)15(19)20/h2-4H,10-11H2,1H3
InChIKeyTVKQHTAUOHSHGH-UHFFFAOYSA-N
MW298.22 g/mol
LogP-0.37
Rot. Bonds5

About 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide

1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide (PubChem CID 173236987) has the molecular formula C9H10N6O6 and a molecular weight of 298.22 g/mol. Its IUPAC name is 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide.

Molecular Properties

Compound Name1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide
PubChem CID173236987
Molecular FormulaC9H10N6O6
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide
SMILESCOc1c(C=N[N+]([O-])=C(N)N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N6O6/c1-21-8-5(4-12-13(16)9(10)11)2-6(14(17)18)3-7(8)15(19)20/h2-4H,10-11H2,1H3
InChIKeyTVKQHTAUOHSHGH-UHFFFAOYSA-N
XLogP-0.37
TPSA185.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

2-methoxy-3,5-dinitrobenzoic acid
CID 606681
3-formyl-2-methoxy-5-nitrobenzamide
CID 171022744
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
CID 134879641
1,1-diamino-N-[(2,4,6-trimethoxyphenyl)methylideneamino]methanimine oxide
CID 173236616
methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate
CID 24740350
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene
CID 11909073
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
azane;(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 173080701

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide?
The IUPAC name of 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide (CID 173236987) is 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide.
What is the SMILES notation for 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide?
The canonical SMILES for 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide is COc1c(C=N[N+]([O-])=C(N)N)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide?
The InChIKey is TVKQHTAUOHSHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O6/c1-21-8-5(4-12-13(16)9(10)11)2-6(14(17)18)3-7(8)15(19)20/h2-4H,10-11H2,1H3.
What are the key properties of 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide?
1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide has a molecular weight of 298.22 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide is sourced from PubChem (CID 173236987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).