ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate

C14H18BrNO3 — CID 11163246

IUPACethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
SMILESCCOC(=O)NC1CC(C)(C)Oc2ccc(Br)cc21
InChIInChI=1S/C14H18BrNO3/c1-4-18-13(17)16-11-8-14(2,3)19-12-6-5-9(15)7-10(11)12/h5-7,11H,4,8H2,1-3H3,(H,16,17)
InChIKeyJQRSURYDJXDMLC-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.80
Rot. Bonds2

About ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate

ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate (PubChem CID 11163246) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
PubChem CID11163246
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
SMILESCCOC(=O)NC1CC(C)(C)Oc2ccc(Br)cc21
InChIInChI=1S/C14H18BrNO3/c1-4-18-13(17)16-11-8-14(2,3)19-12-6-5-9(15)7-10(11)12/h5-7,11H,4,8H2,1-3H3,(H,16,17)
InChIKeyJQRSURYDJXDMLC-UHFFFAOYSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate?
The IUPAC name of ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate (CID 11163246) is ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate.
What is the SMILES notation for ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate?
The canonical SMILES for ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate is CCOC(=O)NC1CC(C)(C)Oc2ccc(Br)cc21.
What is the InChIKey of ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate?
The InChIKey is JQRSURYDJXDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-18-13(17)16-11-8-14(2,3)19-12-6-5-9(15)7-10(11)12/h5-7,11H,4,8H2,1-3H3,(H,16,17).
What are the key properties of ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate?
ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate has a molecular weight of 328.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate is sourced from PubChem (CID 11163246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).