ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate

C9H13NO3 — CID 173255083

IUPACethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate
SMILESCCOC(=O)NC1=C(O)CCC=C1
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)10-7-5-3-4-6-8(7)11/h3,5,11H,2,4,6H2,1H3,(H,10,12)
InChIKeyVCRPITVELDWIHP-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.85
Rot. Bonds2

About ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate

ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate (PubChem CID 173255083) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate
PubChem CID173255083
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate
SMILESCCOC(=O)NC1=C(O)CCC=C1
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)10-7-5-3-4-6-8(7)11/h3,5,11H,2,4,6H2,1H3,(H,10,12)
InChIKeyVCRPITVELDWIHP-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate?
The IUPAC name of ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate (CID 173255083) is ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate.
What is the SMILES notation for ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate?
The canonical SMILES for ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate is CCOC(=O)NC1=C(O)CCC=C1.
What is the InChIKey of ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate?
The InChIKey is VCRPITVELDWIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-13-9(12)10-7-5-3-4-6-8(7)11/h3,5,11H,2,4,6H2,1H3,(H,10,12).
What are the key properties of ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate?
ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate has a molecular weight of 183.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate is sourced from PubChem (CID 173255083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).