ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate

C10H14ClNO2 — CID 20827744

IUPACethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate
SMILESCCOC(=O)NCC1C=CC(Cl)=CC1
InChIInChI=1S/C10H14ClNO2/c1-2-14-10(13)12-7-8-3-5-9(11)6-4-8/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)
InChIKeyJAUMODPMMCRDHD-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.43
Rot. Bonds3

About ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate

ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate (PubChem CID 20827744) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate
PubChem CID20827744
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Nameethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate
SMILESCCOC(=O)NCC1C=CC(Cl)=CC1
InChIInChI=1S/C10H14ClNO2/c1-2-14-10(13)12-7-8-3-5-9(11)6-4-8/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)
InChIKeyJAUMODPMMCRDHD-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate?
The IUPAC name of ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate (CID 20827744) is ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate.
What is the SMILES notation for ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate?
The canonical SMILES for ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate is CCOC(=O)NCC1C=CC(Cl)=CC1.
What is the InChIKey of ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate?
The InChIKey is JAUMODPMMCRDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2/c1-2-14-10(13)12-7-8-3-5-9(11)6-4-8/h3,5-6,8H,2,4,7H2,1H3,(H,12,13).
What are the key properties of ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate?
ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate has a molecular weight of 215.68 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]carbamate is sourced from PubChem (CID 20827744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).