methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate

C9H13NO2 — CID 89138723

IUPACmethyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate
SMILESCOC(=O)NC1=CC=CCC1C
InChIInChI=1S/C9H13NO2/c1-7-5-3-4-6-8(7)10-9(11)12-2/h3-4,6-7H,5H2,1-2H3,(H,10,11)
InChIKeyJQNMTYPVEUUCPB-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.82
Rot. Bonds1

About methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate

methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate (PubChem CID 89138723) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate
PubChem CID89138723
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate
SMILESCOC(=O)NC1=CC=CCC1C
InChIInChI=1S/C9H13NO2/c1-7-5-3-4-6-8(7)10-9(11)12-2/h3-4,6-7H,5H2,1-2H3,(H,10,11)
InChIKeyJQNMTYPVEUUCPB-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate?
The IUPAC name of methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate (CID 89138723) is methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate.
What is the SMILES notation for methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate?
The canonical SMILES for methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate is COC(=O)NC1=CC=CCC1C.
What is the InChIKey of methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate?
The InChIKey is JQNMTYPVEUUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-5-3-4-6-8(7)10-9(11)12-2/h3-4,6-7H,5H2,1-2H3,(H,10,11).
What are the key properties of methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate?
methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate has a molecular weight of 167.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-methylcyclohexa-1,3-dien-1-yl)carbamate is sourced from PubChem (CID 89138723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).