[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate

C17H17N3O6 — CID 2952205

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O6/c1-11(25-15-9-7-14(24-2)8-10-15)17(21)26-19-16(18)12-3-5-13(6-4-12)20(22)23/h3-11H,1-2H3,(H2,18,19)
InChIKeyDDXBSLCUHFIWHZ-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.23
Rot. Bonds7

About [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate

[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate (PubChem CID 2952205) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
PubChem CID2952205
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O6/c1-11(25-15-9-7-14(24-2)8-10-15)17(21)26-19-16(18)12-3-5-13(6-4-12)20(22)23/h3-11H,1-2H3,(H2,18,19)
InChIKeyDDXBSLCUHFIWHZ-UHFFFAOYSA-N
XLogP2.23
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
CID 6343633
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343568
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952954
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19294239
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645248
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate (CID 2952205) is [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate is COc1ccc(OC(C)C(=O)ON=C(N)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate?
The InChIKey is DDXBSLCUHFIWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-11(25-15-9-7-14(24-2)8-10-15)17(21)26-19-16(18)12-3-5-13(6-4-12)20(22)23/h3-11H,1-2H3,(H2,18,19).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate?
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate has a molecular weight of 359.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 2952205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).