4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol

C16H15IN2O5 — CID 140576102

IUPAC4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol
SMILESCOc1cc(I)c(C(C)=NOCc2ccc([N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C16H15IN2O5/c1-10(13-7-15(20)16(23-2)8-14(13)17)18-24-9-11-3-5-12(6-4-11)19(21)22/h3-8,20H,9H2,1-2H3
InChIKeyKJUWQKOZBNWXQU-UHFFFAOYSA-N
MW442.21 g/mol
LogP3.85
Rot. Bonds6

About 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol

4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol (PubChem CID 140576102) has the molecular formula C16H15IN2O5 and a molecular weight of 442.21 g/mol. Its IUPAC name is 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol
PubChem CID140576102
Molecular FormulaC16H15IN2O5
Molecular Weight442.21 g/mol
Exact Mass442.00
IUPAC Name4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol
SMILESCOc1cc(I)c(C(C)=NOCc2ccc([N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C16H15IN2O5/c1-10(13-7-15(20)16(23-2)8-14(13)17)18-24-9-11-3-5-12(6-4-11)19(21)22/h3-8,20H,9H2,1-2H3
InChIKeyKJUWQKOZBNWXQU-UHFFFAOYSA-N
XLogP3.85
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-(4-methoxyphenyl)-5-[(E)-C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol
CID 25100557
5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol
CID 173382063
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-nitrophenyl)methoxy]ethanimine
CID 59021225
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate
CID 22600008
5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol
CID 159478248
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid
CID 150433580
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol?
The IUPAC name of 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol (CID 140576102) is 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol.
What is the SMILES notation for 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol?
The canonical SMILES for 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol is COc1cc(I)c(C(C)=NOCc2ccc([N+](=O)[O-])cc2)cc1O.
What is the InChIKey of 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol?
The InChIKey is KJUWQKOZBNWXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O5/c1-10(13-7-15(20)16(23-2)8-14(13)17)18-24-9-11-3-5-12(6-4-11)19(21)22/h3-8,20H,9H2,1-2H3.
What are the key properties of 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol?
4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol has a molecular weight of 442.21 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol is sourced from PubChem (CID 140576102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).