[[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate

C12H9N3O4S — CID 2797547

IUPAC[[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate
SMILESNC(=NOC(=O)c1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4S/c13-11(8-3-1-4-9(7-8)15(17)18)14-19-12(16)10-5-2-6-20-10/h1-7H,(H2,13,14)
InChIKeyLIWMCNFDIZHNKT-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.13
Rot. Bonds4

About [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate

[[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate (PubChem CID 2797547) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate
PubChem CID2797547
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name[[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate
SMILESNC(=NOC(=O)c1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4S/c13-11(8-3-1-4-9(7-8)15(17)18)14-19-12(16)10-5-2-6-20-10/h1-7H,(H2,13,14)
InChIKeyLIWMCNFDIZHNKT-UHFFFAOYSA-N
XLogP2.13
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.13
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-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate (CID 2797547) is [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate is NC(=NOC(=O)c1cccs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate?
The InChIKey is LIWMCNFDIZHNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c13-11(8-3-1-4-9(7-8)15(17)18)14-19-12(16)10-5-2-6-20-10/h1-7H,(H2,13,14).
What are the key properties of [[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate?
[[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate has a molecular weight of 291.29 g/mol, XLogP of 2.13, 4 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] thiophene-2-carboxylate is sourced from PubChem (CID 2797547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).