(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium

C9H12N4O3 — CID 135490639

IUPAC(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium
SMILESCOc1ccc(C/N=C(N)/[N+]([O-])=N/O)cc1
InChIInChI=1S/C9H12N4O3/c1-16-8-4-2-7(3-5-8)6-11-9(10)13(15)12-14/h2-5,14H,6H2,1H3,(H2,10,11)/b13-12-
InChIKeyPLAXCNVBAUTYPD-SEYXRHQNSA-N
MW224.22 g/mol
LogP0.86
Rot. Bonds3

About (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium

(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium (PubChem CID 135490639) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium
PubChem CID135490639
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium
SMILESCOc1ccc(C/N=C(N)/[N+]([O-])=N/O)cc1
InChIInChI=1S/C9H12N4O3/c1-16-8-4-2-7(3-5-8)6-11-9(10)13(15)12-14/h2-5,14H,6H2,1H3,(H2,10,11)/b13-12-
InChIKeyPLAXCNVBAUTYPD-SEYXRHQNSA-N
XLogP0.86
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
N'-[(4-methoxyphenyl)methyl]prop-2-enimidamide
CID 166085735
N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride
CID 166825471
2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride
CID 12504699
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium
CID 136511094

Frequently Asked Questions

What is the IUPAC name of (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium?
The IUPAC name of (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium (CID 135490639) is (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium.
What is the SMILES notation for (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium?
The canonical SMILES for (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium is COc1ccc(C/N=C(N)/[N+]([O-])=N/O)cc1.
What is the InChIKey of (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium?
The InChIKey is PLAXCNVBAUTYPD-SEYXRHQNSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-16-8-4-2-7(3-5-8)6-11-9(10)13(15)12-14/h2-5,14H,6H2,1H3,(H2,10,11)/b13-12-.
What are the key properties of (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium?
(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium has a molecular weight of 224.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium is sourced from PubChem (CID 135490639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).