[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate

C12H8BrN3O5 — CID 92851301

IUPAC[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
SMILESN/C(=N/OC(=O)c1occc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8BrN3O5/c13-9-5-6-20-10(9)12(17)21-15-11(14)7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,14,15)
InChIKeyUPJSNSCFLCZDPF-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.43
Rot. Bonds4

About [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate

[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate (PubChem CID 92851301) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
PubChem CID92851301
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Name[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
SMILESN/C(=N/OC(=O)c1occc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8BrN3O5/c13-9-5-6-20-10(9)12(17)21-15-11(14)7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,14,15)
InChIKeyUPJSNSCFLCZDPF-UHFFFAOYSA-N
XLogP2.43
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.43
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-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[[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
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 19298189
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate
CID 19298062

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate?
The IUPAC name of [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate (CID 92851301) is [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate.
What is the SMILES notation for [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate?
The canonical SMILES for [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate is N/C(=N/OC(=O)c1occc1Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate?
The InChIKey is UPJSNSCFLCZDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c13-9-5-6-20-10(9)12(17)21-15-11(14)7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,14,15).
What are the key properties of [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate?
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate has a molecular weight of 354.12 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate is sourced from PubChem (CID 92851301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).