[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate

C17H15Cl2N3O5 — CID 2961086

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
SMILESNC(=NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15Cl2N3O5/c18-12-5-8-15(14(19)10-12)26-9-1-2-16(23)27-21-17(20)11-3-6-13(7-4-11)22(24)25/h3-8,10H,1-2,9H2,(H2,20,21)
InChIKeyCFBPEOLXZNYMGV-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.92
Rot. Bonds8

About [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate

[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 2961086) has the molecular formula C17H15Cl2N3O5 and a molecular weight of 412.23 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID2961086
Molecular FormulaC17H15Cl2N3O5
Molecular Weight412.23 g/mol
Exact Mass411.04
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
SMILESNC(=NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15Cl2N3O5/c18-12-5-8-15(14(19)10-12)26-9-1-2-16(23)27-21-17(20)11-3-6-13(7-4-11)22(24)25/h3-8,10H,1-2,9H2,(H2,20,21)
InChIKeyCFBPEOLXZNYMGV-UHFFFAOYSA-N
XLogP3.92
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 19297987
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 135748892
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetate
CID 17020212
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
CID 19298047
4-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)butanamide
CID 2843072
[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 28958492

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate (CID 2961086) is [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate is NC(=NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is CFBPEOLXZNYMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5/c18-12-5-8-15(14(19)10-12)26-9-1-2-16(23)27-21-17(20)11-3-6-13(7-4-11)22(24)25/h3-8,10H,1-2,9H2,(H2,20,21).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate?
[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 412.23 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 2961086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).