[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate

C15H12IN3O4 — CID 2889574

IUPAC[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1cccc(I)c1
InChIInChI=1S/C15H12IN3O4/c16-12-3-1-2-11(9-12)15(20)23-18-14(17)8-10-4-6-13(7-5-10)19(21)22/h1-7,9H,8H2,(H2,17,18)
InChIKeyOKBGVPLEXFDVHF-UHFFFAOYSA-N
MW425.18 g/mol
LogP2.87
Rot. Bonds5

About [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate (PubChem CID 2889574) has the molecular formula C15H12IN3O4 and a molecular weight of 425.18 g/mol. Its IUPAC name is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate.

Molecular Properties

Compound Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
PubChem CID2889574
Molecular FormulaC15H12IN3O4
Molecular Weight425.18 g/mol
Exact Mass424.99
IUPAC Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1cccc(I)c1
InChIInChI=1S/C15H12IN3O4/c16-12-3-1-2-11(9-12)15(20)23-18-14(17)8-10-4-6-13(7-5-10)19(21)22/h1-7,9H,8H2,(H2,17,18)
InChIKeyOKBGVPLEXFDVHF-UHFFFAOYSA-N
XLogP2.87
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
CID 3780137
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
CID 129395567
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
CID 4210314
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885591
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
CID 5348128
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate?
The IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate (CID 2889574) is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate.
What is the SMILES notation for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate?
The canonical SMILES for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate is NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1cccc(I)c1.
What is the InChIKey of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate?
The InChIKey is OKBGVPLEXFDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O4/c16-12-3-1-2-11(9-12)15(20)23-18-14(17)8-10-4-6-13(7-5-10)19(21)22/h1-7,9H,8H2,(H2,17,18).
What are the key properties of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate?
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate has a molecular weight of 425.18 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate is sourced from PubChem (CID 2889574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).