ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate

C13H17Cl2NO2 — CID 13349850

IUPACethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1/C(Cl)=C/CCCl
InChIInChI=1S/C13H17Cl2NO2/c1-4-18-13(17)12-11(8(2)9(3)16-12)10(15)6-5-7-14/h6,16H,4-5,7H2,1-3H3/b10-6-
InChIKeyMDLKIKMOFIUWEA-POHAHGRESA-N
MW290.19 g/mol
LogP4.02
Rot. Bonds5

About ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 13349850) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID13349850
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Nameethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1/C(Cl)=C/CCCl
InChIInChI=1S/C13H17Cl2NO2/c1-4-18-13(17)12-11(8(2)9(3)16-12)10(15)6-5-7-14/h6,16H,4-5,7H2,1-3H3/b10-6-
InChIKeyMDLKIKMOFIUWEA-POHAHGRESA-N
XLogP4.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 12558745
ethyl 4-[(Z)-1-chlorodec-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5362859
ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 13349846
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
[(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate
CID 13349844
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
CID 171535763
CID 171535763
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate (CID 13349850) is ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C)c1/C(Cl)=C/CCCl.
What is the InChIKey of ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MDLKIKMOFIUWEA-POHAHGRESA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-4-18-13(17)12-11(8(2)9(3)16-12)10(15)6-5-7-14/h6,16H,4-5,7H2,1-3H3/b10-6-.
What are the key properties of ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 290.19 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13349850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).