methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate

C16H14FN3O5 — CID 6867106

IUPACmethyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F
InChIInChI=1S/C16H14FN3O5/c1-24-16(21)19-18-9-12-8-13(20(22)23)6-7-15(12)25-10-11-4-2-3-5-14(11)17/h2-9H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyODQWAXWKEMEGKL-GIJQJNRQSA-N
MW347.30 g/mol
LogP3.00
Rot. Bonds6

About methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate

methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate (PubChem CID 6867106) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate
PubChem CID6867106
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Namemethyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F
InChIInChI=1S/C16H14FN3O5/c1-24-16(21)19-18-9-12-8-13(20(22)23)6-7-15(12)25-10-11-4-2-3-5-14(11)17/h2-9H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyODQWAXWKEMEGKL-GIJQJNRQSA-N
XLogP3.00
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (2E)-2-{2-[(4-fluorobenzyl)oxy]-5-nitrobenzylidene}hydrazinecarboxylate
CID 6866533
ethyl (2E)-2-{2-[(2-fluorobenzyl)oxy]-5-nitrobenzylidene}hydrazinecarboxylate
CID 6866135
N-[(2-Ethoxyphenyl)methylideneamino]-2-nitro-aniline
CID 5332424
[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea
CID 5349801
(2E)-2-(5-nitro-2-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}benzylidene)hydrazinecarboxamide
CID 5349888
N-[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]acetamide
CID 5349970
N-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 9563405
N-[(E)-(3-fluoro-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 136167962
N'-[(E)-(2-fluoro-5-nitrophenyl)methylidene]-2-(4-methylphenoxy)acetohydrazide
CID 9580054
(2-Difluoromethoxy-5-nitro-benzylidene)-(4-methoxy-phenyl)-amine
CID 2315455
2-(3-Methylphenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 5404948
2-(4-Methylphenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 9615923

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate (CID 6867106) is methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate is COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F.
What is the InChIKey of methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
The InChIKey is ODQWAXWKEMEGKL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-24-16(21)19-18-9-12-8-13(20(22)23)6-7-15(12)25-10-11-4-2-3-5-14(11)17/h2-9H,10H2,1H3,(H,19,21)/b18-9+.
What are the key properties of methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate has a molecular weight of 347.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate is sourced from PubChem (CID 6867106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).