cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate

C11H7Cl2NO3 — CID 6443043

IUPACcyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate
SMILESN#CCOC(=O)/C=C/Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2NO3/c12-8-1-2-10(9(13)7-8)16-5-3-11(15)17-6-4-14/h1-3,5,7H,6H2/b5-3+
InChIKeyHGDTWLZZXCZVPD-HWKANZROSA-N
MW272.09 g/mol
LogP2.95
Rot. Bonds4

About cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate

cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate (PubChem CID 6443043) has the molecular formula C11H7Cl2NO3 and a molecular weight of 272.09 g/mol. Its IUPAC name is cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate.

Molecular Properties

Compound Namecyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate
PubChem CID6443043
Molecular FormulaC11H7Cl2NO3
Molecular Weight272.09 g/mol
Exact Mass270.98
IUPAC Namecyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate
SMILESN#CCOC(=O)/C=C/Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2NO3/c12-8-1-2-10(9(13)7-8)16-5-3-11(15)17-6-4-14/h1-3,5,7H,6H2/b5-3+
InChIKeyHGDTWLZZXCZVPD-HWKANZROSA-N
XLogP2.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate
CID 3016818
propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate
CID 70628256
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
CID 5383982
(E)-3-(2,4-dichlorophenoxy)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013707
methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344
[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea
CID 168532706
(E)-3-(2,4-dichlorophenoxy)-N-(3H-indol-2-yl)prop-2-enehydrazide
CID 158653125
2-(2,5-dichlorophenoxy)acetonitrile
CID 3361196
(2,4-dichlorophenyl) 3-iodoprop-2-ynyl carbonate
CID 23469297
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
2-[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]guanidine
CID 168592781
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
CID 101039707

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate?
The IUPAC name of cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate (CID 6443043) is cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate.
What is the SMILES notation for cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate?
The canonical SMILES for cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate is N#CCOC(=O)/C=C/Oc1ccc(Cl)cc1Cl.
What is the InChIKey of cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate?
The InChIKey is HGDTWLZZXCZVPD-HWKANZROSA-N. The full InChI is InChI=1S/C11H7Cl2NO3/c12-8-1-2-10(9(13)7-8)16-5-3-11(15)17-6-4-14/h1-3,5,7H,6H2/b5-3+.
What are the key properties of cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate?
cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate has a molecular weight of 272.09 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate is sourced from PubChem (CID 6443043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).