cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate

C15H17Cl2NO3 — CID 143088133

IUPACcyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate
SMILESC=C(/C=C\C(=C/C)OCC)C1(C(=O)OCC#N)CC1(Cl)Cl
InChIInChI=1S/C15H17Cl2NO3/c1-4-12(20-5-2)7-6-11(3)14(10-15(14,16)17)13(19)21-9-8-18/h4,6-7H,3,5,9-10H2,1-2H3/b7-6-,12-4+
InChIKeyBPOKHOAHMDDMLJ-WLWVQNKQSA-N
MW330.21 g/mol
LogP3.67
Rot. Bonds7

About cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate

cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate (PubChem CID 143088133) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate
PubChem CID143088133
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Namecyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate
SMILESC=C(/C=C\C(=C/C)OCC)C1(C(=O)OCC#N)CC1(Cl)Cl
InChIInChI=1S/C15H17Cl2NO3/c1-4-12(20-5-2)7-6-11(3)14(10-15(14,16)17)13(19)21-9-8-18/h4,6-7H,3,5,9-10H2,1-2H3/b7-6-,12-4+
InChIKeyBPOKHOAHMDDMLJ-WLWVQNKQSA-N
XLogP3.67
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate
CID 14113984
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1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
CID 71406242
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
2-(cyanomethoxy)prop-2-enenitrile
CID 87756051
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
N-cyano-3-ethoxybut-2-enamide
CID 54044619
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
CID 101039707
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl (Z,2S)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 92529999
ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 5385606

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate (CID 143088133) is cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate is C=C(/C=C\C(=C/C)OCC)C1(C(=O)OCC#N)CC1(Cl)Cl.
What is the InChIKey of cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate?
The InChIKey is BPOKHOAHMDDMLJ-WLWVQNKQSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-4-12(20-5-2)7-6-11(3)14(10-15(14,16)17)13(19)21-9-8-18/h4,6-7H,3,5,9-10H2,1-2H3/b7-6-,12-4+.
What are the key properties of cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate?
cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate has a molecular weight of 330.21 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2,2-dichloro-1-[(3Z,5E)-5-ethoxyhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 143088133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).