[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate

C15H12ClN3O5 — CID 2869264

IUPAC[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
SMILESNC(=NOC(=O)COc1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c16-12-6-1-2-7-13(12)23-9-14(20)24-18-15(17)10-4-3-5-11(8-10)19(21)22/h1-8H,9H2,(H2,17,18)
InChIKeyBFSRBMUPCNAVMN-UHFFFAOYSA-N
MW349.73 g/mol
LogP2.49
Rot. Bonds6

About [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate

[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate (PubChem CID 2869264) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
PubChem CID2869264
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
SMILESNC(=NOC(=O)COc1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c16-12-6-1-2-7-13(12)23-9-14(20)24-18-15(17)10-4-3-5-11(8-10)19(21)22/h1-8H,9H2,(H2,17,18)
InChIKeyBFSRBMUPCNAVMN-UHFFFAOYSA-N
XLogP2.49
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2943678
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
CID 3880243
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate?
The IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate (CID 2869264) is [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate?
The canonical SMILES for [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate is NC(=NOC(=O)COc1ccccc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate?
The InChIKey is BFSRBMUPCNAVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c16-12-6-1-2-7-13(12)23-9-14(20)24-18-15(17)10-4-3-5-11(8-10)19(21)22/h1-8H,9H2,(H2,17,18).
What are the key properties of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate?
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate has a molecular weight of 349.73 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 2869264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).