[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate

C13H10N2O5 — CID 97032878

IUPAC[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H10N2O5/c1-9(16)20-14-8-12-5-6-13(19-12)10-3-2-4-11(7-10)15(17)18/h2-8H,1H3/b14-8-
InChIKeyJXRLJZMKAIPGCE-ZSOIEALJSA-N
MW274.23 g/mol
LogP2.75
Rot. Bonds4

About [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate

[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate (PubChem CID 97032878) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
PubChem CID97032878
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H10N2O5/c1-9(16)20-14-8-12-5-6-13(19-12)10-3-2-4-11(7-10)15(17)18/h2-8H,1H3/b14-8-
InChIKeyJXRLJZMKAIPGCE-ZSOIEALJSA-N
XLogP2.75
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(Z)-[5-(2-ethoxy-4-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032883
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771792
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674114
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
CID 2302870
N-(4-methylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 6871551
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
N-(3,4-dimethylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 94837456
N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94837415
N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94837416

Frequently Asked Questions

What is the IUPAC name of [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate?
The IUPAC name of [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate (CID 97032878) is [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate.
What is the SMILES notation for [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate?
The canonical SMILES for [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate is CC(=O)O/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate?
The InChIKey is JXRLJZMKAIPGCE-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-9(16)20-14-8-12-5-6-13(19-12)10-3-2-4-11(7-10)15(17)18/h2-8H,1H3/b14-8-.
What are the key properties of [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate?
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate has a molecular weight of 274.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate is sourced from PubChem (CID 97032878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).