[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate

C18H16N2O5 — CID 23791098

IUPAC[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)C1CC1
InChIInChI=1S/C18H16N2O5/c1-24-17-10-12(2-9-16(17)25-18(21)13-3-4-13)11-19-14-5-7-15(8-6-14)20(22)23/h2,5-11,13H,3-4H2,1H3/b19-11+
InChIKeyMOPQDLIDHCMJQT-YBFXNURJSA-N
MW340.34 g/mol
LogP3.67
Rot. Bonds6

About [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate

[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate (PubChem CID 23791098) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate
PubChem CID23791098
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)C1CC1
InChIInChI=1S/C18H16N2O5/c1-24-17-10-12(2-9-16(17)25-18(21)13-3-4-13)11-19-14-5-7-15(8-6-14)20(22)23/h2,5-11,13H,3-4H2,1H3/b19-11+
InChIKeyMOPQDLIDHCMJQT-YBFXNURJSA-N
XLogP3.67
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 6961191
[4-[(Z)-(cyclopropanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9234824
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272
[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 2725533
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426
N-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)methanimine
CID 964364
[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9072432
(4-formyl-2-methoxyphenyl) cyclohexanecarboxylate
CID 4504529
[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9013763
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
[2-methoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
CID 9015267

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate (CID 23791098) is [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate is COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)C1CC1.
What is the InChIKey of [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate?
The InChIKey is MOPQDLIDHCMJQT-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-24-17-10-12(2-9-16(17)25-18(21)13-3-4-13)11-19-14-5-7-15(8-6-14)20(22)23/h2,5-11,13H,3-4H2,1H3/b19-11+.
What are the key properties of [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate?
[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate has a molecular weight of 340.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 23791098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).