[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate

C12H9N3O5 — CID 2880335

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
SMILESNC(=NOC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N3O5/c13-11(8-3-5-9(6-4-8)15(17)18)14-20-12(16)10-2-1-7-19-10/h1-7H,(H2,13,14)
InChIKeyINTOWVJEUWYCFQ-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.67
Rot. Bonds4

About [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate

[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate (PubChem CID 2880335) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
PubChem CID2880335
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
SMILESNC(=NOC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N3O5/c13-11(8-3-5-9(6-4-8)15(17)18)14-20-12(16)10-2-1-7-19-10/h1-7H,(H2,13,14)
InChIKeyINTOWVJEUWYCFQ-UHFFFAOYSA-N
XLogP1.67
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.67
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

[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
CID 2276422
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
CID 92851301
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 71473178
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate (CID 2880335) is [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate is NC(=NOC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate?
The InChIKey is INTOWVJEUWYCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c13-11(8-3-5-9(6-4-8)15(17)18)14-20-12(16)10-2-1-7-19-10/h1-7H,(H2,13,14).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate?
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate has a molecular weight of 275.22 g/mol, XLogP of 1.67, 4 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] furan-2-carboxylate is sourced from PubChem (CID 2880335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).