ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate

C15H16ClN3O3 — CID 70545798

IUPACethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1c(C)cc(Cl)cc1C
InChIInChI=1S/C15H16ClN3O3/c1-4-22-15(21)19-14(20)11(7-17)8-18-13-9(2)5-12(16)6-10(13)3/h5-6,8,18H,4H2,1-3H3,(H,19,20,21)/b11-8-
InChIKeyZBQQFMQTWFEQKZ-FLIBITNWSA-N
MW321.76 g/mol
LogP3.05
Rot. Bonds4

About ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate

ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate (PubChem CID 70545798) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate
PubChem CID70545798
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\Nc1c(C)cc(Cl)cc1C
InChIInChI=1S/C15H16ClN3O3/c1-4-22-15(21)19-14(20)11(7-17)8-18-13-9(2)5-12(16)6-10(13)3/h5-6,8,18H,4H2,1-3H3,(H,19,20,21)/b11-8-
InChIKeyZBQQFMQTWFEQKZ-FLIBITNWSA-N
XLogP3.05
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.05
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)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate (CID 70545798) is ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\Nc1c(C)cc(Cl)cc1C.
What is the InChIKey of ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate?
The InChIKey is ZBQQFMQTWFEQKZ-FLIBITNWSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-4-22-15(21)19-14(20)11(7-17)8-18-13-9(2)5-12(16)6-10(13)3/h5-6,8,18H,4H2,1-3H3,(H,19,20,21)/b11-8-.
What are the key properties of ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate?
ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate has a molecular weight of 321.76 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-3-(4-chloro-2,6-dimethylanilino)-2-cyanoprop-2-enoyl]carbamate is sourced from PubChem (CID 70545798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).