ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate

C13H10Cl3N3O3 — CID 13014428

IUPACethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C/Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3N3O3/c1-2-22-13(21)19-12(20)7(5-17)6-18-11-9(15)3-8(14)4-10(11)16/h3-4,6,18H,2H2,1H3,(H,19,20,21)/b7-6+
InChIKeyMQDFRLLFOHCCKN-VOTSOKGWSA-N
MW362.60 g/mol
LogP3.74
Rot. Bonds4

About ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate

ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate (PubChem CID 13014428) has the molecular formula C13H10Cl3N3O3 and a molecular weight of 362.60 g/mol. Its IUPAC name is ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
PubChem CID13014428
Molecular FormulaC13H10Cl3N3O3
Molecular Weight362.60 g/mol
Exact Mass360.98
IUPAC Nameethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C/Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3N3O3/c1-2-22-13(21)19-12(20)7(5-17)6-18-11-9(15)3-8(14)4-10(11)16/h3-4,6,18H,2H2,1H3,(H,19,20,21)/b7-6+
InChIKeyMQDFRLLFOHCCKN-VOTSOKGWSA-N
XLogP3.74
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 53.74
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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Related Compounds

ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
methyl 2-[5-chloro-2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]-3-fluorophenyl]sulfanylacetate
CID 5188363
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[(Z)-2-cyano-3-[3,5-dichloro-4-[(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)oxy]anilino]prop-2-enoyl]carbamate
CID 169146547
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate (CID 13014428) is ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C/Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate?
The InChIKey is MQDFRLLFOHCCKN-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10Cl3N3O3/c1-2-22-13(21)19-12(20)7(5-17)6-18-11-9(15)3-8(14)4-10(11)16/h3-4,6,18H,2H2,1H3,(H,19,20,21)/b7-6+.
What are the key properties of ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate?
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate has a molecular weight of 362.60 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 13014428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).