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

C18H13NO2 — CID 58407546

IUPAC8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
SMILES[C-]#[N+]c1cccc(C2=CCCc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C18H13NO2/c1-19-15-6-2-5-13(10-15)16-7-3-4-12-8-9-14(18(20)21)11-17(12)16/h2,5-11H,3-4H2,(H,20,21)
InChIKeySNAPPSVDRIRDGI-UHFFFAOYSA-N
MW275.31 g/mol
LogP4.31
Rot. Bonds2

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

8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid (PubChem CID 58407546) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
PubChem CID58407546
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
SMILES[C-]#[N+]c1cccc(C2=CCCc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C18H13NO2/c1-19-15-6-2-5-13(10-15)16-7-3-4-12-8-9-14(18(20)21)11-17(12)16/h2,5-11H,3-4H2,(H,20,21)
InChIKeySNAPPSVDRIRDGI-UHFFFAOYSA-N
XLogP4.31
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.31
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-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407073
8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406535
8-(2-hydroxyphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406938
8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406773
8-(2,4-dimethylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407165
3-isocyanobenzoic acid
CID 20667055
methyl 8-(3-acetylphenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407405
8-(1-propan-2-ylpyrazol-4-yl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406961
8-(5-chloro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406897
8-(3,5-dichloro-4-pyridinyl)-5,6-dihydronaphthalene-2-carboxylic acid;hydrochloride
CID 158967424
ethane;3-isocyanobenzoic acid;molecular iodine
CID 90994070
8-(5-cyano-2-fluorophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407554

Frequently Asked Questions

What is the IUPAC name of 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid (CID 58407546) is 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid is [C-]#[N+]c1cccc(C2=CCCc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The InChIKey is SNAPPSVDRIRDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-19-15-6-2-5-13(10-15)16-7-3-4-12-8-9-14(18(20)21)11-17(12)16/h2,5-11H,3-4H2,(H,20,21).
What are the key properties of 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 58407546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).