ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate

C13H11Cl2N3O3 — CID 6278975

IUPACethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)18-12(19)8(6-16)7-17-11-4-3-9(14)5-10(11)15/h3-5,7,17H,2H2,1H3,(H,18,19,20)/b8-7-
InChIKeyMQYTXOBCVAEPIM-FPLPWBNLSA-N
MW328.16 g/mol
LogP3.09
Rot. Bonds4

About ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate (PubChem CID 6278975) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate
PubChem CID6278975
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Nameethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)18-12(19)8(6-16)7-17-11-4-3-9(14)5-10(11)15/h3-5,7,17H,2H2,1H3,(H,18,19,20)/b8-7-
InChIKeyMQYTXOBCVAEPIM-FPLPWBNLSA-N
XLogP3.09
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate (CID 6278975) is ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate?
The InChIKey is MQYTXOBCVAEPIM-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)18-12(19)8(6-16)7-17-11-4-3-9(14)5-10(11)15/h3-5,7,17H,2H2,1H3,(H,18,19,20)/b8-7-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate has a molecular weight of 328.16 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 6278975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).