2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine

C10H12N6O7 — CID 172944406

IUPAC2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
SMILESCOc1cc([N+](=O)[O-])c([N+](=O)[O-])c(/C=N/N=C(N)NO)c1OC
InChIInChI=1S/C10H12N6O7/c1-22-7-3-6(15(18)19)8(16(20)21)5(9(7)23-2)4-12-13-10(11)14-17/h3-4,17H,1-2H3,(H3,11,13,14)/b12-4+
InChIKeyAPTHUMROBRLTGH-UUILKARUSA-N
MW328.24 g/mol
LogP0.15
Rot. Bonds6

About 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine

2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine (PubChem CID 172944406) has the molecular formula C10H12N6O7 and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
PubChem CID172944406
Molecular FormulaC10H12N6O7
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Name2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
SMILESCOc1cc([N+](=O)[O-])c([N+](=O)[O-])c(/C=N/N=C(N)NO)c1OC
InChIInChI=1S/C10H12N6O7/c1-22-7-3-6(15(18)19)8(16(20)21)5(9(7)23-2)4-12-13-10(11)14-17/h3-4,17H,1-2H3,(H3,11,13,14)/b12-4+
InChIKeyAPTHUMROBRLTGH-UUILKARUSA-N
XLogP0.15
TPSA187.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine?
The IUPAC name of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine (CID 172944406) is 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine?
The canonical SMILES for 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine is COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(/C=N/N=C(N)NO)c1OC.
What is the InChIKey of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine?
The InChIKey is APTHUMROBRLTGH-UUILKARUSA-N. The full InChI is InChI=1S/C10H12N6O7/c1-22-7-3-6(15(18)19)8(16(20)21)5(9(7)23-2)4-12-13-10(11)14-17/h3-4,17H,1-2H3,(H3,11,13,14)/b12-4+.
What are the key properties of 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine?
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine has a molecular weight of 328.24 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine is sourced from PubChem (CID 172944406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).