2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine

C9H11N5O3 — CID 5334009

IUPAC2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine
SMILESCOc1ccccc1/C=N/N=C(/N)N[N+](=O)[O-]
InChIInChI=1S/C9H11N5O3/c1-17-8-5-3-2-4-7(8)6-11-12-9(10)13-14(15)16/h2-6H,1H3,(H3,10,12,13)/b11-6+
InChIKeyXCJCMGKNITUTBG-IZZDOVSWSA-N
MW237.22 g/mol
LogP0.13
Rot. Bonds4

About 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine

2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine (PubChem CID 5334009) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine.

Molecular Properties

Compound Name2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine
PubChem CID5334009
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine
SMILESCOc1ccccc1/C=N/N=C(/N)N[N+](=O)[O-]
InChIInChI=1S/C9H11N5O3/c1-17-8-5-3-2-4-7(8)6-11-12-9(10)13-14(15)16/h2-6H,1H3,(H3,10,12,13)/b11-6+
InChIKeyXCJCMGKNITUTBG-IZZDOVSWSA-N
XLogP0.13
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.13
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Anisaldehyde, thiosemicarbazone
CID 6864775
2-Methoxybenzaldehyde oxime
CID 6861468
2-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine
CID 17572441
2-(2-Methoxybenzylidene)Hydrazinecarbothioamide
CID 5761424
[(E)-[(4-methoxyphenyl)methylidene]amino]urea
CID 9574903
2-Methoxybenzaldehyde thiosemicarbazone
CID 5356965
2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine;nitric acid
CID 56642931
2-(2-Butoxybenzylidene)hydrazinecarboximidamide
CID 9623394
1-hydroxy-3-[(E)-(3-methoxyphenyl)methyleneamino]guanidine
CID 9578797
1-[(E)-(2-methoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6858588
Hydrazinecarboximidamide, 2-((4-methoxyphenyl)methylene)-
CID 5343661
1-N',2-N'-bis[(2-methoxyphenyl)methylideneamino]ethanediimidamide
CID 240490

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine?
The IUPAC name of 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine (CID 5334009) is 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine.
What is the SMILES notation for 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine?
The canonical SMILES for 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine is COc1ccccc1/C=N/N=C(/N)N[N+](=O)[O-].
What is the InChIKey of 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine?
The InChIKey is XCJCMGKNITUTBG-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-17-8-5-3-2-4-7(8)6-11-12-9(10)13-14(15)16/h2-6H,1H3,(H3,10,12,13)/b11-6+.
What are the key properties of 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine?
2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine has a molecular weight of 237.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-methoxyphenyl)methylideneamino]-1-nitroguanidine is sourced from PubChem (CID 5334009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).