tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate

C14H18INO3 — CID 70330503

IUPACtert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCOc2ccc(I)cc21
InChIInChI=1S/C14H18INO3/c1-14(2,3)19-13(17)16-11-6-7-18-12-5-4-9(15)8-10(11)12/h4-5,8,11H,6-7H2,1-3H3,(H,16,17)
InChIKeyQBXXVBQSKJMXIK-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.64
Rot. Bonds1

About tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate

tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate (PubChem CID 70330503) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
PubChem CID70330503
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Nametert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCOc2ccc(I)cc21
InChIInChI=1S/C14H18INO3/c1-14(2,3)19-13(17)16-11-6-7-18-12-5-4-9(15)8-10(11)12/h4-5,8,11H,6-7H2,1-3H3,(H,16,17)
InChIKeyQBXXVBQSKJMXIK-UHFFFAOYSA-N
XLogP3.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
CID 59129137
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
CID 168919146
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-[1-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108764660
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane
CID 159365247
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
tert-butyl N-[6-chloro-7-(pyridin-4-ylsulfanylcarbamoyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 87917973
tert-butyl N-[7-(5-ethyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139331019
6-iodo-4-methyl-3,4-dihydro-2H-chromene
CID 10612333

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate?
The IUPAC name of tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate (CID 70330503) is tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate is CC(C)(C)OC(=O)NC1CCOc2ccc(I)cc21.
What is the InChIKey of tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate?
The InChIKey is QBXXVBQSKJMXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-14(2,3)19-13(17)16-11-6-7-18-12-5-4-9(15)8-10(11)12/h4-5,8,11H,6-7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate?
tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate has a molecular weight of 375.21 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate is sourced from PubChem (CID 70330503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).