(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate

C12H14N2O4 — CID 116819828

IUPAC(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate
SMILESCOc1cc(OC)cc(OC(=O)N(C)CC#N)c1
InChIInChI=1S/C12H14N2O4/c1-14(5-4-13)12(15)18-11-7-9(16-2)6-10(8-11)17-3/h6-8H,5H2,1-3H3
InChIKeyWYPBVIUJEPGUMN-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.66
Rot. Bonds4

About (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate

(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate (PubChem CID 116819828) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate
PubChem CID116819828
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate
SMILESCOc1cc(OC)cc(OC(=O)N(C)CC#N)c1
InChIInChI=1S/C12H14N2O4/c1-14(5-4-13)12(15)18-11-7-9(16-2)6-10(8-11)17-3/h6-8H,5H2,1-3H3
InChIKeyWYPBVIUJEPGUMN-UHFFFAOYSA-N
XLogP1.66
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate?
The IUPAC name of (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate (CID 116819828) is (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate.
What is the SMILES notation for (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate?
The canonical SMILES for (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate is COc1cc(OC)cc(OC(=O)N(C)CC#N)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate?
The InChIKey is WYPBVIUJEPGUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-14(5-4-13)12(15)18-11-7-9(16-2)6-10(8-11)17-3/h6-8H,5H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate?
(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate has a molecular weight of 250.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate is sourced from PubChem (CID 116819828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).