methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate

C16H14FN3O5 — CID 6866533

IUPACmethyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O5/c1-24-16(21)19-18-9-12-8-14(20(22)23)6-7-15(12)25-10-11-2-4-13(17)5-3-11/h2-9H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyWPDKDNNQRZTOIU-GIJQJNRQSA-N
MW347.30 g/mol
LogP3.00
Rot. Bonds6

About methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate

methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate (PubChem CID 6866533) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate
PubChem CID6866533
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Namemethyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O5/c1-24-16(21)19-18-9-12-8-14(20(22)23)6-7-15(12)25-10-11-2-4-13(17)5-3-11/h2-9H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyWPDKDNNQRZTOIU-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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate (CID 6866533) is methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate is COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1.
What is the InChIKey of methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
The InChIKey is WPDKDNNQRZTOIU-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-24-16(21)19-18-9-12-8-14(20(22)23)6-7-15(12)25-10-11-2-4-13(17)5-3-11/h2-9H,10H2,1H3,(H,19,21)/b18-9+.
What are the key properties of methyl N-[(E)-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate?
methyl N-[(E)-[2-[(4-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-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]carbamate is sourced from PubChem (CID 6866533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).