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

C15H22ClNO2 — CID 12558745

IUPACethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCC/C=C(\Cl)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C15H22ClNO2/c1-5-7-8-9-12(16)13-10(3)14(17-11(13)4)15(18)19-6-2/h9,17H,5-8H2,1-4H3/b12-9-
InChIKeyNWCNKGUCHPIEIG-XFXZXTDPSA-N
MW283.80 g/mol
LogP4.58
Rot. Bonds6

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

ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 12558745) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID12558745
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Nameethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCC/C=C(\Cl)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C15H22ClNO2/c1-5-7-8-9-12(16)13-10(3)14(17-11(13)4)15(18)19-6-2/h9,17H,5-8H2,1-4H3/b12-9-
InChIKeyNWCNKGUCHPIEIG-XFXZXTDPSA-N
XLogP4.58
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(Z)-1-chlorodec-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5362859
ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 13349850
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3243958
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
ethyl 4-[3-(dimethylamino)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68561273
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 12558745) is ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCC/C=C(\Cl)c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NWCNKGUCHPIEIG-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-5-7-8-9-12(16)13-10(3)14(17-11(13)4)15(18)19-6-2/h9,17H,5-8H2,1-4H3/b12-9-.
What are the key properties of ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 283.80 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 12558745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).