N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide

C16H12FN3O3 — CID 143783845

IUPACN-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide
SMILESCc1ccc(C(=O)/N=C(\N)c2ccc(C=O)c(F)c2)cc1N=O
InChIInChI=1S/C16H12FN3O3/c1-9-2-3-11(7-14(9)20-23)16(22)19-15(18)10-4-5-12(8-21)13(17)6-10/h2-8H,1H3,(H2,18,19,22)
InChIKeyOXOBKSQXDICKKQ-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.89
Rot. Bonds4

About N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide

N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide (PubChem CID 143783845) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide.

Molecular Properties

Compound NameN-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide
PubChem CID143783845
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC NameN-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide
SMILESCc1ccc(C(=O)/N=C(\N)c2ccc(C=O)c(F)c2)cc1N=O
InChIInChI=1S/C16H12FN3O3/c1-9-2-3-11(7-14(9)20-23)16(22)19-15(18)10-4-5-12(8-21)13(17)6-10/h2-8H,1H3,(H2,18,19,22)
InChIKeyOXOBKSQXDICKKQ-UHFFFAOYSA-N
XLogP2.89
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide?
The IUPAC name of N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide (CID 143783845) is N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide.
What is the SMILES notation for N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide?
The canonical SMILES for N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide is Cc1ccc(C(=O)/N=C(\N)c2ccc(C=O)c(F)c2)cc1N=O.
What is the InChIKey of N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide?
The InChIKey is OXOBKSQXDICKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-9-2-3-11(7-14(9)20-23)16(22)19-15(18)10-4-5-12(8-21)13(17)6-10/h2-8H,1H3,(H2,18,19,22).
What are the key properties of N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide?
N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide has a molecular weight of 313.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(3-fluoro-4-formylphenyl)methylidene]-4-methyl-3-nitrosobenzamide is sourced from PubChem (CID 143783845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).