(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate

C12H11NO2 — CID 45038548

IUPAC(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate
SMILES[2H]c1c([2H])c([2H])c2c(OC(=O)NC)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/i2D,3D,4D,5D,6D,7D,8D
InChIKeyCVXBEEMKQHEXEN-CFWCETGYSA-N
MW208.27 g/mol
LogP2.56
Rot. Bonds1

About (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate

(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate (PubChem CID 45038548) has the molecular formula C12H11NO2 and a molecular weight of 208.27 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate.

Molecular Properties

Compound Name(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate
PubChem CID45038548
Molecular FormulaC12H11NO2
Molecular Weight208.27 g/mol
Exact Mass208.12
IUPAC Name(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate
SMILES[2H]c1c([2H])c([2H])c2c(OC(=O)NC)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/i2D,3D,4D,5D,6D,7D,8D
InChIKeyCVXBEEMKQHEXEN-CFWCETGYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate?
The IUPAC name of (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate (CID 45038548) is (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate.
What is the SMILES notation for (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate?
The canonical SMILES for (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate is [2H]c1c([2H])c([2H])c2c(OC(=O)NC)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate?
The InChIKey is CVXBEEMKQHEXEN-CFWCETGYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/i2D,3D,4D,5D,6D,7D,8D.
What are the key properties of (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate?
(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate has a molecular weight of 208.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl) N-methylcarbamate is sourced from PubChem (CID 45038548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).