[2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate

C17H16N2O5 — CID 708053

IUPAC[2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate
SMILESCOc1cc(/C=N/c2cccc([N+](=O)[O-])c2C)ccc1OC(C)=O
InChIInChI=1S/C17H16N2O5/c1-11-14(5-4-6-15(11)19(21)22)18-10-13-7-8-16(24-12(2)20)17(9-13)23-3/h4-10H,1-3H3/b18-10+
InChIKeyXNGPSYWPKQVWHF-VCHYOVAHSA-N
MW328.32 g/mol
LogP3.59
Rot. Bonds5

About [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate

[2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate (PubChem CID 708053) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate
PubChem CID708053
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate
SMILESCOc1cc(/C=N/c2cccc([N+](=O)[O-])c2C)ccc1OC(C)=O
InChIInChI=1S/C17H16N2O5/c1-11-14(5-4-6-15(11)19(21)22)18-10-13-7-8-16(24-12(2)20)17(9-13)23-3/h4-10H,1-3H3/b18-10+
InChIKeyXNGPSYWPKQVWHF-VCHYOVAHSA-N
XLogP3.59
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate (CID 708053) is [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate is COc1cc(/C=N/c2cccc([N+](=O)[O-])c2C)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate?
The InChIKey is XNGPSYWPKQVWHF-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-14(5-4-6-15(11)19(21)22)18-10-13-7-8-16(24-12(2)20)17(9-13)23-3/h4-10H,1-3H3/b18-10+.
What are the key properties of [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate?
[2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate has a molecular weight of 328.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 708053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).