ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate

C15H16ClNO2 — CID 162647746

IUPACethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/c1[nH]ccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-2-19-15(18)10-8-6-4-3-5-7-9-14-13(16)11-12-17-14/h3-12,17H,2H2,1H3/b5-3+,6-4+,9-7+,10-8+
InChIKeyNJRJTFSVKLKTAP-MIIZMDLZSA-N
MW277.75 g/mol
LogP3.91
Rot. Bonds6

About ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate (PubChem CID 162647746) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
PubChem CID162647746
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Nameethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C=C/c1[nH]ccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-2-19-15(18)10-8-6-4-3-5-7-9-14-13(16)11-12-17-14/h3-12,17H,2H2,1H3/b5-3+,6-4+,9-7+,10-8+
InChIKeyNJRJTFSVKLKTAP-MIIZMDLZSA-N
XLogP3.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate (CID 162647746) is ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)/C=C/C=C/C=C/C=C/c1[nH]ccc1Cl.
What is the InChIKey of ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is NJRJTFSVKLKTAP-MIIZMDLZSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-2-19-15(18)10-8-6-4-3-5-7-9-14-13(16)11-12-17-14/h3-12,17H,2H2,1H3/b5-3+,6-4+,9-7+,10-8+.
What are the key properties of ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 277.75 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 162647746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).