ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate

C16H16FNO3 — CID 123239918

IUPACethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate
SMILESCCOC(=O)C(CCc1ccc2cc(F)ccc2c1)N=O
InChIInChI=1S/C16H16FNO3/c1-2-21-16(19)15(18-20)8-4-11-3-5-13-10-14(17)7-6-12(13)9-11/h3,5-7,9-10,15H,2,4,8H2,1H3
InChIKeyWPDOZKKYZCSKMM-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.61
Rot. Bonds6

About ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate

ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate (PubChem CID 123239918) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate.

Molecular Properties

Compound Nameethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate
PubChem CID123239918
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Nameethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate
SMILESCCOC(=O)C(CCc1ccc2cc(F)ccc2c1)N=O
InChIInChI=1S/C16H16FNO3/c1-2-21-16(19)15(18-20)8-4-11-3-5-13-10-14(17)7-6-12(13)9-11/h3,5-7,9-10,15H,2,4,8H2,1H3
InChIKeyWPDOZKKYZCSKMM-UHFFFAOYSA-N
XLogP3.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate
CID 54372305
(2E)-4-(6-fluoronaphthalen-2-yl)-2-methoxyiminobutanamide
CID 144811700
2-ethyl-6-fluoronaphthalene
CID 58787061
ethyl 2-[2-(3-fluorophenyl)ethylamino]propanoate
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diethyl 2-(5-fluoro-1-benzofuran-2-yl)propanedioate
CID 114732709
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
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ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
4-(6-ethylnaphthalen-2-yl)-2-hydroxybutanamide
CID 140988588
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-fluoroacetate
CID 79367155
ethyl 2-(6-fluoronaphthalen-1-yl)propanoate
CID 58093591
(2R)-4-(6-methylnaphthalen-2-yl)butan-2-amine
CID 163572884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate?
The IUPAC name of ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate (CID 123239918) is ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate.
What is the SMILES notation for ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate?
The canonical SMILES for ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate is CCOC(=O)C(CCc1ccc2cc(F)ccc2c1)N=O.
What is the InChIKey of ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate?
The InChIKey is WPDOZKKYZCSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-2-21-16(19)15(18-20)8-4-11-3-5-13-10-14(17)7-6-12(13)9-11/h3,5-7,9-10,15H,2,4,8H2,1H3.
What are the key properties of ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate?
ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate has a molecular weight of 289.31 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-fluoronaphthalen-2-yl)-2-nitrosobutanoate is sourced from PubChem (CID 123239918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).