5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol

C17H18N2O4 — CID 159478248

IUPAC5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol
SMILESCCC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccc(C)c(O)c1
InChIInChI=1S/C17H18N2O4/c1-3-16(14-7-4-12(2)17(20)10-14)18-23-11-13-5-8-15(9-6-13)19(21)22/h4-10,20H,3,11H2,1-2H3
InChIKeyUSLYMANSGIKHFN-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.94
Rot. Bonds6

About 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol

5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol (PubChem CID 159478248) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol.

Molecular Properties

Compound Name5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol
PubChem CID159478248
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol
SMILESCCC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccc(C)c(O)c1
InChIInChI=1S/C17H18N2O4/c1-3-16(14-7-4-12(2)17(20)10-14)18-23-11-13-5-8-15(9-6-13)19(21)22/h4-10,20H,3,11H2,1-2H3
InChIKeyUSLYMANSGIKHFN-UHFFFAOYSA-N
XLogP3.94
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol
CID 135683117
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 135736270
4-iodo-2-methoxy-5-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenol
CID 140576102
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]phenol
CID 136991359
N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
6-hydroxy-5-methyl-2,3-dihydroinden-1-one;(3E)-6-methyl-3-[(4-nitrophenyl)methoxyimino]-1,2-dihydroinden-5-ol;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 172971331
[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
CID 55737609
N-[1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 5093411
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 6268412
5-[C-ethyl-N-[(4-nitrophenyl)methoxymethyl]carbonimidoyl]-4-iodo-2-methoxyphenol
CID 173382063

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol?
The IUPAC name of 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol (CID 159478248) is 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol.
What is the SMILES notation for 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol?
The canonical SMILES for 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol is CCC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccc(C)c(O)c1.
What is the InChIKey of 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol?
The InChIKey is USLYMANSGIKHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-16(14-7-4-12(2)17(20)10-14)18-23-11-13-5-8-15(9-6-13)19(21)22/h4-10,20H,3,11H2,1-2H3.
What are the key properties of 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol?
5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol has a molecular weight of 314.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol is sourced from PubChem (CID 159478248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).