ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate

C14H11ClN4O3 — CID 54392396

IUPACethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H11ClN4O3/c1-2-22-14(21)19-13(20)10(7-17)8-18-12-4-3-9(6-16)5-11(12)15/h3-5,8,10H,2H2,1H3,(H,19,20,21)/b18-8+
InChIKeyVHONUTJAAXMNGD-QGMBQPNBSA-N
MW318.72 g/mol
LogP2.33
Rot. Bonds4

About ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate

ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate (PubChem CID 54392396) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate
PubChem CID54392396
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Nameethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H11ClN4O3/c1-2-22-14(21)19-13(20)10(7-17)8-18-12-4-3-9(6-16)5-11(12)15/h3-5,8,10H,2H2,1H3,(H,19,20,21)/b18-8+
InChIKeyVHONUTJAAXMNGD-QGMBQPNBSA-N
XLogP2.33
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate?
The IUPAC name of ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate (CID 54392396) is ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate?
The canonical SMILES for ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate is CCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C#N)cc1Cl.
What is the InChIKey of ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate?
The InChIKey is VHONUTJAAXMNGD-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H11ClN4O3/c1-2-22-14(21)19-13(20)10(7-17)8-18-12-4-3-9(6-16)5-11(12)15/h3-5,8,10H,2H2,1H3,(H,19,20,21)/b18-8+.
What are the key properties of ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate?
ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate has a molecular weight of 318.72 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(2-chloro-4-cyanophenyl)imino-2-cyanopropanoyl]carbamate is sourced from PubChem (CID 54392396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).