ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate

C14H14ClN3O3 — CID 54217893

IUPACethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cccc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-3-21-14(20)18-13(19)10(7-16)8-17-12-9(2)5-4-6-11(12)15/h4-6,8,10H,3H2,1-2H3,(H,18,19,20)/b17-8+
InChIKeyQAMDTHBVOAIALG-CAOOACKPSA-N
MW307.74 g/mol
LogP2.76
Rot. Bonds4

About ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate

ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate (PubChem CID 54217893) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate
PubChem CID54217893
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Nameethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cccc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-3-21-14(20)18-13(19)10(7-16)8-17-12-9(2)5-4-6-11(12)15/h4-6,8,10H,3H2,1-2H3,(H,18,19,20)/b17-8+
InChIKeyQAMDTHBVOAIALG-CAOOACKPSA-N
XLogP2.76
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate?
The IUPAC name of ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate (CID 54217893) is ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate?
The canonical SMILES for ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate is CCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cccc1Cl.
What is the InChIKey of ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate?
The InChIKey is QAMDTHBVOAIALG-CAOOACKPSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-21-14(20)18-13(19)10(7-16)8-17-12-9(2)5-4-6-11(12)15/h4-6,8,10H,3H2,1-2H3,(H,18,19,20)/b17-8+.
What are the key properties of ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate?
ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate has a molecular weight of 307.74 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(2-chloro-6-methylphenyl)imino-2-cyanopropanoyl]carbamate is sourced from PubChem (CID 54217893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).