[[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate

C13H11N3O4S — CID 2923579

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate
SMILESNC(=NOC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4S/c14-13(9-3-5-10(6-4-9)16(18)19)15-20-12(17)8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15)
InChIKeyKVFICKQAEHURRP-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.06
Rot. Bonds5

About [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate

[[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate (PubChem CID 2923579) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate
PubChem CID2923579
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate
SMILESNC(=NOC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4S/c14-13(9-3-5-10(6-4-9)16(18)19)15-20-12(17)8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15)
InChIKeyKVFICKQAEHURRP-UHFFFAOYSA-N
XLogP2.06
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate (CID 2923579) is [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate is NC(=NOC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate?
The InChIKey is KVFICKQAEHURRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c14-13(9-3-5-10(6-4-9)16(18)19)15-20-12(17)8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate?
[[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate has a molecular weight of 305.31 g/mol, XLogP of 2.06, 5 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] 2-thiophen-2-ylacetate is sourced from PubChem (CID 2923579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).