benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate

C17H17NO3 — CID 86594253

IUPACbenzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)CCOC2)OCc1ccccc1
InChIInChI=1S/C17H17NO3/c19-17(21-11-13-4-2-1-3-5-13)18-16-7-6-15-12-20-9-8-14(15)10-16/h1-7,10H,8-9,11-12H2,(H,18,19)
InChIKeyHFWQJCUBSWENQU-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.51
Rot. Bonds3

About benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate

benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate (PubChem CID 86594253) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate
PubChem CID86594253
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namebenzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)CCOC2)OCc1ccccc1
InChIInChI=1S/C17H17NO3/c19-17(21-11-13-4-2-1-3-5-13)18-16-7-6-15-12-20-9-8-14(15)10-16/h1-7,10H,8-9,11-12H2,(H,18,19)
InChIKeyHFWQJCUBSWENQU-UHFFFAOYSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate?
The IUPAC name of benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate (CID 86594253) is benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate.
What is the SMILES notation for benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate?
The canonical SMILES for benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate is O=C(Nc1ccc2c(c1)CCOC2)OCc1ccccc1.
What is the InChIKey of benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate?
The InChIKey is HFWQJCUBSWENQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-17(21-11-13-4-2-1-3-5-13)18-16-7-6-15-12-20-9-8-14(15)10-16/h1-7,10H,8-9,11-12H2,(H,18,19).
What are the key properties of benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate?
benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate has a molecular weight of 283.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate is sourced from PubChem (CID 86594253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).