tert-butyl 2-iodonaphthalene-1-carboxylate

C15H15IO2 — CID 70878539

IUPACtert-butyl 2-iodonaphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1c(I)ccc2ccccc12
InChIInChI=1S/C15H15IO2/c1-15(2,3)18-14(17)13-11-7-5-4-6-10(11)8-9-12(13)16/h4-9H,1-3H3
InChIKeyVBAQRLGRBQDQMQ-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl 2-iodonaphthalene-1-carboxylate

tert-butyl 2-iodonaphthalene-1-carboxylate (PubChem CID 70878539) has the molecular formula C15H15IO2 and a molecular weight of 354.19 g/mol. Its IUPAC name is tert-butyl 2-iodonaphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-iodonaphthalene-1-carboxylate
PubChem CID70878539
Molecular FormulaC15H15IO2
Molecular Weight354.19 g/mol
Exact Mass354.01
IUPAC Nametert-butyl 2-iodonaphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1c(I)ccc2ccccc12
InChIInChI=1S/C15H15IO2/c1-15(2,3)18-14(17)13-11-7-5-4-6-10(11)8-9-12(13)16/h4-9H,1-3H3
InChIKeyVBAQRLGRBQDQMQ-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl phenanthrene-4-carboxylate
CID 86199772
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
tert-butyl 2-(1-hydroxynaphthalen-2-yl)acetate
CID 102111211
2-amino-2-(2-iodonaphthalen-1-yl)propanoic acid
CID 22023715
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
tert-butyl 2-amino-4-iodopyridine-3-carboxylate
CID 154073429
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
tert-butyl 2-amino-4,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylate
CID 15643968
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
CID 100966328
3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid
CID 22184872
tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
CID 3787664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-iodonaphthalene-1-carboxylate?
The IUPAC name of tert-butyl 2-iodonaphthalene-1-carboxylate (CID 70878539) is tert-butyl 2-iodonaphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-iodonaphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 2-iodonaphthalene-1-carboxylate is CC(C)(C)OC(=O)c1c(I)ccc2ccccc12.
What is the InChIKey of tert-butyl 2-iodonaphthalene-1-carboxylate?
The InChIKey is VBAQRLGRBQDQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO2/c1-15(2,3)18-14(17)13-11-7-5-4-6-10(11)8-9-12(13)16/h4-9H,1-3H3.
What are the key properties of tert-butyl 2-iodonaphthalene-1-carboxylate?
tert-butyl 2-iodonaphthalene-1-carboxylate has a molecular weight of 354.19 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-iodonaphthalene-1-carboxylate is sourced from PubChem (CID 70878539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).