(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate

C12H14N2O4 — CID 116819885

IUPAC(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate
SMILESCOc1cccc(OC(=O)NCCC#N)c1OC
InChIInChI=1S/C12H14N2O4/c1-16-9-5-3-6-10(11(9)17-2)18-12(15)14-8-4-7-13/h3,5-6H,4,8H2,1-2H3,(H,14,15)
InChIKeyXXGWHHIAYQYZSJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.71
Rot. Bonds5

About (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate

(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate (PubChem CID 116819885) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate
PubChem CID116819885
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate
SMILESCOc1cccc(OC(=O)NCCC#N)c1OC
InChIInChI=1S/C12H14N2O4/c1-16-9-5-3-6-10(11(9)17-2)18-12(15)14-8-4-7-13/h3,5-6H,4,8H2,1-2H3,(H,14,15)
InChIKeyXXGWHHIAYQYZSJ-UHFFFAOYSA-N
XLogP1.71
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819846
N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
CID 55023434
5,6,7,8-tetrahydronaphthalen-1-yl N-(2-cyanoethyl)carbamate
CID 116819882
(2,6-dimethoxyphenyl) N-(2-chloroethyl)carbamate
CID 18922280
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
(2,3-dimethoxyphenyl) 2-(methoxycarbonylamino)acetate
CID 67865616
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063
N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide
CID 62667011
N-(2-cyanoethyl)-2-(2-cyano-6-methoxyanilino)acetamide
CID 107467590
(2,6-dimethylphenyl) N-(cyanomethyl)carbamate
CID 112709050
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
[3-(2-chloroethoxy)-2-methoxyphenyl] N-methylcarbamate
CID 54442292

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate?
The IUPAC name of (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate (CID 116819885) is (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate.
What is the SMILES notation for (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate?
The canonical SMILES for (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate is COc1cccc(OC(=O)NCCC#N)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate?
The InChIKey is XXGWHHIAYQYZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-16-9-5-3-6-10(11(9)17-2)18-12(15)14-8-4-7-13/h3,5-6H,4,8H2,1-2H3,(H,14,15).
What are the key properties of (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate?
(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate has a molecular weight of 250.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate is sourced from PubChem (CID 116819885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).