2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine

C10H12IN5O4 — CID 135678871

IUPAC2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine
SMILESCCOc1cc(/C=N/N=C(N)N[N+](=O)[O-])cc(I)c1O
InChIInChI=1S/C10H12IN5O4/c1-2-20-8-4-6(3-7(11)9(8)17)5-13-14-10(12)15-16(18)19/h3-5,17H,2H2,1H3,(H3,12,14,15)/b13-5+
InChIKeyYOZDJFFVYCKFCO-WLRTZDKTSA-N
MW393.14 g/mol
LogP0.83
Rot. Bonds5

About 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine

2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine (PubChem CID 135678871) has the molecular formula C10H12IN5O4 and a molecular weight of 393.14 g/mol. Its IUPAC name is 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine.

Molecular Properties

Compound Name2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine
PubChem CID135678871
Molecular FormulaC10H12IN5O4
Molecular Weight393.14 g/mol
Exact Mass392.99
IUPAC Name2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine
SMILESCCOc1cc(/C=N/N=C(N)N[N+](=O)[O-])cc(I)c1O
InChIInChI=1S/C10H12IN5O4/c1-2-20-8-4-6(3-7(11)9(8)17)5-13-14-10(12)15-16(18)19/h3-5,17H,2H2,1H3,(H3,12,14,15)/b13-5+
InChIKeyYOZDJFFVYCKFCO-WLRTZDKTSA-N
XLogP0.83
TPSA135.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.14
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-iodo-4-[(Z)-2-nitroethenyl]phenol
CID 2179477
2-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-nitroguanidine
CID 135613058
2-ethoxy-6-iodo-4-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137152057
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135589998
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135399232
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine?
The IUPAC name of 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine (CID 135678871) is 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine.
What is the SMILES notation for 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine?
The canonical SMILES for 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine is CCOc1cc(/C=N/N=C(N)N[N+](=O)[O-])cc(I)c1O.
What is the InChIKey of 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine?
The InChIKey is YOZDJFFVYCKFCO-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H12IN5O4/c1-2-20-8-4-6(3-7(11)9(8)17)5-13-14-10(12)15-16(18)19/h3-5,17H,2H2,1H3,(H3,12,14,15)/b13-5+.
What are the key properties of 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine?
2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine has a molecular weight of 393.14 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-1-nitroguanidine is sourced from PubChem (CID 135678871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).