propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate

C15H15Cl2N3O3 — CID 70627822

IUPACpropan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate
SMILESCNC(=O)c1cc(Cl)cc(NC=C(C#N)C(=O)OC(C)C)c1Cl
InChIInChI=1S/C15H15Cl2N3O3/c1-8(2)23-15(22)9(6-18)7-20-12-5-10(16)4-11(13(12)17)14(21)19-3/h4-5,7-8,20H,1-3H3,(H,19,21)
InChIKeyZWWXQODFQWNPRQ-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.12
Rot. Bonds5

About propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate

propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate (PubChem CID 70627822) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate
PubChem CID70627822
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Namepropan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate
SMILESCNC(=O)c1cc(Cl)cc(NC=C(C#N)C(=O)OC(C)C)c1Cl
InChIInChI=1S/C15H15Cl2N3O3/c1-8(2)23-15(22)9(6-18)7-20-12-5-10(16)4-11(13(12)17)14(21)19-3/h4-5,7-8,20H,1-3H3,(H,19,21)
InChIKeyZWWXQODFQWNPRQ-UHFFFAOYSA-N
XLogP3.12
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.12
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

propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate
CID 88813798
2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid
CID 88811954
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
CID 168542038
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
CID 8811997
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839904
methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate
CID 23013473
propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
CID 154755236

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate?
The IUPAC name of propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate (CID 70627822) is propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate is CNC(=O)c1cc(Cl)cc(NC=C(C#N)C(=O)OC(C)C)c1Cl.
What is the InChIKey of propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate?
The InChIKey is ZWWXQODFQWNPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-8(2)23-15(22)9(6-18)7-20-12-5-10(16)4-11(13(12)17)14(21)19-3/h4-5,7-8,20H,1-3H3,(H,19,21).
What are the key properties of propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate?
propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate has a molecular weight of 356.21 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 70627822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).