8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid

C18H12FNO2 — CID 58406535

IUPAC8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
SMILES[C-]#[N+]c1cccc(C2=CCCc3ccc(C(=O)O)cc32)c1F
InChIInChI=1S/C18H12FNO2/c1-20-16-7-3-6-14(17(16)19)13-5-2-4-11-8-9-12(18(21)22)10-15(11)13/h3,5-10H,2,4H2,(H,21,22)
InChIKeyWKXTXZGPZFEQJM-UHFFFAOYSA-N
MW293.30 g/mol
LogP4.45
Rot. Bonds2

About 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid

8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid (PubChem CID 58406535) has the molecular formula C18H12FNO2 and a molecular weight of 293.30 g/mol. Its IUPAC name is 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
PubChem CID58406535
Molecular FormulaC18H12FNO2
Molecular Weight293.30 g/mol
Exact Mass293.09
IUPAC Name8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
SMILES[C-]#[N+]c1cccc(C2=CCCc3ccc(C(=O)O)cc32)c1F
InChIInChI=1S/C18H12FNO2/c1-20-16-7-3-6-14(17(16)19)13-5-2-4-11-8-9-12(18(21)22)10-15(11)13/h3,5-10H,2,4H2,(H,21,22)
InChIKeyWKXTXZGPZFEQJM-UHFFFAOYSA-N
XLogP4.45
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407546
8-(2-hydroxyphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406938
8-(2,4-dimethylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407165
N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide
CID 58406605
8-(5-cyano-2-fluorophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407554
8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407073
8-(5-chloro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406897
4-(2-fluorophenyl)-3-isocyanobenzoic acid
CID 59781677
8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406773
8-(3,5-dichloro-4-pyridinyl)-5,6-dihydronaphthalene-2-carboxylic acid;hydrochloride
CID 158967424
N-(diaminomethylidene)-8-[2-(isocyanomethyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide
CID 58406438
4-fluoro-3-isocyanobenzoic acid
CID 59847705

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid (CID 58406535) is 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid is [C-]#[N+]c1cccc(C2=CCCc3ccc(C(=O)O)cc32)c1F.
What is the InChIKey of 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The InChIKey is WKXTXZGPZFEQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO2/c1-20-16-7-3-6-14(17(16)19)13-5-2-4-11-8-9-12(18(21)22)10-15(11)13/h3,5-10H,2,4H2,(H,21,22).
What are the key properties of 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 58406535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).