N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride

C16H14ClFN2O2 — CID 166154032

IUPACN'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride
SMILESCC1=C(C/C(C)=C/N=C(/N)Cl)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C16H14ClFN2O2/c1-8(7-20-16(17)19)5-12-9(2)14(21)11-4-3-10(18)6-13(11)15(12)22/h3-4,6-7H,5H2,1-2H3,(H2,19,20)/b8-7+
InChIKeyRYRFUWUCWDSFLH-BQYQJAHWSA-N
MW320.75 g/mol
LogP3.37
Rot. Bonds3

About N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride

N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride (PubChem CID 166154032) has the molecular formula C16H14ClFN2O2 and a molecular weight of 320.75 g/mol. Its IUPAC name is N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride
PubChem CID166154032
Molecular FormulaC16H14ClFN2O2
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC NameN'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride
SMILESCC1=C(C/C(C)=C/N=C(/N)Cl)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C16H14ClFN2O2/c1-8(7-20-16(17)19)5-12-9(2)14(21)11-4-3-10(18)6-13(11)15(12)22/h3-4,6-7H,5H2,1-2H3,(H2,19,20)/b8-7+
InChIKeyRYRFUWUCWDSFLH-BQYQJAHWSA-N
XLogP3.37
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
CID 167287400
5-fluoro-2,3-dipropylinden-1-one
CID 132609078
6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione
CID 166154035
7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione
CID 129251576
2-(6-fluoro-2-methyl-3H-inden-1-yl)acetyl chloride
CID 12051709
2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol
CID 177210075
(Z)-5-(4-fluoro-2-methylphenyl)-4-methylpent-3-en-1-amine
CID 114350051
6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
CID 86718674
2-fluoro-5,6-dimethylfluoren-9-one
CID 82579570
1-(4-chlorobut-2-en-2-yl)-2,4-difluorobenzene
CID 121350292
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 55234980

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride?
The IUPAC name of N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride (CID 166154032) is N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride?
The canonical SMILES for N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride is CC1=C(C/C(C)=C/N=C(/N)Cl)C(=O)c2cc(F)ccc2C1=O.
What is the InChIKey of N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride?
The InChIKey is RYRFUWUCWDSFLH-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14ClFN2O2/c1-8(7-20-16(17)19)5-12-9(2)14(21)11-4-3-10(18)6-13(11)15(12)22/h3-4,6-7H,5H2,1-2H3,(H2,19,20)/b8-7+.
What are the key properties of N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride?
N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride has a molecular weight of 320.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(7-fluoro-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylprop-1-enyl]carbamimidoyl chloride is sourced from PubChem (CID 166154032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).