methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate

C15H12F2N4O3 — CID 156642677

IUPACmethyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate
SMILES[H]/N=c1/c(C(=O)Nc2cc(F)c(F)cc2C(=O)OC)cccn1/C=N/[H]
InChIInChI=1S/C15H12F2N4O3/c1-24-15(23)9-5-10(16)11(17)6-12(9)20-14(22)8-3-2-4-21(7-18)13(8)19/h2-7,18-19H,1H3,(H,20,22)/b18-7+,19-13-
InChIKeyGFRPXDMJYCYXIS-XZBKOULESA-N
MW334.28 g/mol
LogP1.74
Rot. Bonds4

About methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate

methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate (PubChem CID 156642677) has the molecular formula C15H12F2N4O3 and a molecular weight of 334.28 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate
PubChem CID156642677
Molecular FormulaC15H12F2N4O3
Molecular Weight334.28 g/mol
Exact Mass334.09
IUPAC Namemethyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate
SMILES[H]/N=c1/c(C(=O)Nc2cc(F)c(F)cc2C(=O)OC)cccn1/C=N/[H]
InChIInChI=1S/C15H12F2N4O3/c1-24-15(23)9-5-10(16)11(17)6-12(9)20-14(22)8-3-2-4-21(7-18)13(8)19/h2-7,18-19H,1H3,(H,20,22)/b18-7+,19-13-
InChIKeyGFRPXDMJYCYXIS-XZBKOULESA-N
XLogP1.74
TPSA108.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate (CID 156642677) is methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate is [H]/N=c1/c(C(=O)Nc2cc(F)c(F)cc2C(=O)OC)cccn1/C=N/[H].
What is the InChIKey of methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is GFRPXDMJYCYXIS-XZBKOULESA-N. The full InChI is InChI=1S/C15H12F2N4O3/c1-24-15(23)9-5-10(16)11(17)6-12(9)20-14(22)8-3-2-4-21(7-18)13(8)19/h2-7,18-19H,1H3,(H,20,22)/b18-7+,19-13-.
What are the key properties of methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate?
methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 334.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-2-[(2-imino-1-methanimidoylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 156642677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).