[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate

C12H13FN4O6 — CID 12608954

IUPAC[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate
SMILESCC(CCC(=O)O/N=C(\N)c1cccc(F)c1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O6/c1-12(16(19)20,17(21)22)6-5-10(18)23-15-11(14)8-3-2-4-9(13)7-8/h2-4,7H,5-6H2,1H3,(H2,14,15)
InChIKeyWQEZHIILCFOUAA-UHFFFAOYSA-N
MW328.26 g/mol
LogP1.04
Rot. Bonds7

About [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate

[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate (PubChem CID 12608954) has the molecular formula C12H13FN4O6 and a molecular weight of 328.26 g/mol. Its IUPAC name is [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate
PubChem CID12608954
Molecular FormulaC12H13FN4O6
Molecular Weight328.26 g/mol
Exact Mass328.08
IUPAC Name[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate
SMILESCC(CCC(=O)O/N=C(\N)c1cccc(F)c1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O6/c1-12(16(19)20,17(21)22)6-5-10(18)23-15-11(14)8-3-2-4-9(13)7-8/h2-4,7H,5-6H2,1H3,(H2,14,15)
InChIKeyWQEZHIILCFOUAA-UHFFFAOYSA-N
XLogP1.04
TPSA150.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[(Z)-[amino-(2-methoxyphenyl)methylidene]amino] 4,4-dinitropentanoate
CID 12608961
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
3-fluoro-N'-[[4-(hydroxymethyl)phenyl]methoxy]benzenecarboximidamide
CID 110005979
tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate
CID 177432678
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
N-(1-amino-3-methylpentan-3-yl)-3-fluorobenzamide
CID 106164885
[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
CID 178138720
[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate
CID 2195339
[[amino-(3-methylphenyl)methylidene]amino] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2960881

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate?
The IUPAC name of [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate (CID 12608954) is [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate.
What is the SMILES notation for [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate?
The canonical SMILES for [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate is CC(CCC(=O)O/N=C(\N)c1cccc(F)c1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate?
The InChIKey is WQEZHIILCFOUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O6/c1-12(16(19)20,17(21)22)6-5-10(18)23-15-11(14)8-3-2-4-9(13)7-8/h2-4,7H,5-6H2,1H3,(H2,14,15).
What are the key properties of [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate?
[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate has a molecular weight of 328.26 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate is sourced from PubChem (CID 12608954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).