N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride

C11H9ClFN5O2 — CID 126499594

IUPACN'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride
SMILESC=C(/C=C/C(/N=C(/N)Cl)=N/c1ccncc1F)[N+](=O)[O-]
InChIInChI=1S/C11H9ClFN5O2/c1-7(18(19)20)2-3-10(17-11(12)14)16-9-4-5-15-6-8(9)13/h2-6H,1H2,(H2,14,15,16,17)/b3-2+
InChIKeyQCGWTXDDXOTBDD-NSCUHMNNSA-N
MW297.68 g/mol
LogP2.15
Rot. Bonds4

About N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride

N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride (PubChem CID 126499594) has the molecular formula C11H9ClFN5O2 and a molecular weight of 297.68 g/mol. Its IUPAC name is N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride
PubChem CID126499594
Molecular FormulaC11H9ClFN5O2
Molecular Weight297.68 g/mol
Exact Mass297.04
IUPAC NameN'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride
SMILESC=C(/C=C/C(/N=C(/N)Cl)=N/c1ccncc1F)[N+](=O)[O-]
InChIInChI=1S/C11H9ClFN5O2/c1-7(18(19)20)2-3-10(17-11(12)14)16-9-4-5-15-6-8(9)13/h2-6H,1H2,(H2,14,15,16,17)/b3-2+
InChIKeyQCGWTXDDXOTBDD-NSCUHMNNSA-N
XLogP2.15
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.68
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide
CID 126499906
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide
CID 126499810
N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide
CID 126499870
3-fluoro-N-hydroxypyridine-4-carboximidoyl chloride
CID 137193825
4-fluoro-3-[(E)-2-nitroethenyl]pyridine
CID 119082644
4-[(2E)-4-nitropenta-2,4-dien-2-yl]pyridine
CID 126583837
N-[3-(1-chloroethenyl)-4-pyridinyl]methanimine
CID 143092899
6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide
CID 145236102
N-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264
(2E,4Z)-N'-(3-ethenyl-4-pyridinyl)-2-methylhexa-2,4-dienimidamide
CID 126499757
(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol
CID 143408391

Frequently Asked Questions

What is the IUPAC name of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride?
The IUPAC name of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride (CID 126499594) is N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride?
The canonical SMILES for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride is C=C(/C=C/C(/N=C(/N)Cl)=N/c1ccncc1F)[N+](=O)[O-].
What is the InChIKey of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride?
The InChIKey is QCGWTXDDXOTBDD-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9ClFN5O2/c1-7(18(19)20)2-3-10(17-11(12)14)16-9-4-5-15-6-8(9)13/h2-6H,1H2,(H2,14,15,16,17)/b3-2+.
What are the key properties of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride?
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride has a molecular weight of 297.68 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride is sourced from PubChem (CID 126499594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).