3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal

C93H127N3O9S — CID 158666452

IUPAC3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal
SMILESCCCCCCC/C(C=O)=C\c1cccc(C#N)c1.CCCCCCC/C(C=O)=C\c1cccc([N+](=O)[O-])c1.CCCCCCC/C(C=O)=C\c1ccccc1C.CCCCCCC/C(C=O)=C\c1cccnc1.CCCCCCC/C(C=O)=C\c1ccoc1.CCCCCCC/C(C=O)=C\c1ccsc1
InChIInChI=1S/C17H21NO.C17H24O.C16H21NO3.C15H21NO.C14H20O2.C14H20OS/c1-2-3-4-5-6-8-17(14-19)12-15-9-7-10-16(11-15)13-18;1-3-4-5-6-7-11-16(14-18)13-17-12-9-8-10-15(17)2;1-2-3-4-5-6-8-15(13-18)11-14-9-7-10-16(12-14)17(19)20;1-2-3-4-5-6-8-15(13-17)11-14-9-7-10-16-12-14;2*1-2-3-4-5-6-7-13(11-15)10-14-8-9-16-12-14/h7,9-12,14H,2-6,8H2,1H3;8-10,12-14H,3-7,11H2,1-2H3;7,9-13H,2-6,8H2,1H3;7,9-13H,2-6,8H2,1H3;2*8-12H,2-7H2,1H3/b17-12+;16-13+;2*15-11+;2*13-10+
InChIKeyIDKLSNOSJFVGOZ-AZVOVVCXSA-N
MW1463.12 g/mol
LogP26.91
Rot. Bonds49

About 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal

3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal (PubChem CID 158666452) has the molecular formula C93H127N3O9S and a molecular weight of 1463.12 g/mol. Its IUPAC name is 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal.

Molecular Properties

Compound Name3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal
PubChem CID158666452
Molecular FormulaC93H127N3O9S
Molecular Weight1463.12 g/mol
Exact Mass1461.93
IUPAC Name3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal
SMILESCCCCCCC/C(C=O)=C\c1cccc(C#N)c1.CCCCCCC/C(C=O)=C\c1cccc([N+](=O)[O-])c1.CCCCCCC/C(C=O)=C\c1ccccc1C.CCCCCCC/C(C=O)=C\c1cccnc1.CCCCCCC/C(C=O)=C\c1ccoc1.CCCCCCC/C(C=O)=C\c1ccsc1
InChIInChI=1S/C17H21NO.C17H24O.C16H21NO3.C15H21NO.C14H20O2.C14H20OS/c1-2-3-4-5-6-8-17(14-19)12-15-9-7-10-16(11-15)13-18;1-3-4-5-6-7-11-16(14-18)13-17-12-9-8-10-15(17)2;1-2-3-4-5-6-8-15(13-18)11-14-9-7-10-16(12-14)17(19)20;1-2-3-4-5-6-8-15(13-17)11-14-9-7-10-16-12-14;2*1-2-3-4-5-6-7-13(11-15)10-14-8-9-16-12-14/h7,9-12,14H,2-6,8H2,1H3;8-10,12-14H,3-7,11H2,1-2H3;7,9-13H,2-6,8H2,1H3;7,9-13H,2-6,8H2,1H3;2*8-12H,2-7H2,1H3/b17-12+;16-13+;2*15-11+;2*13-10+
InChIKeyIDKLSNOSJFVGOZ-AZVOVVCXSA-N
XLogP26.91
TPSA195.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.12
LogP ≤ 526.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal?
The IUPAC name of 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal (CID 158666452) is 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal.
What is the SMILES notation for 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal?
The canonical SMILES for 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal is CCCCCCC/C(C=O)=C\c1cccc(C#N)c1.CCCCCCC/C(C=O)=C\c1cccc([N+](=O)[O-])c1.CCCCCCC/C(C=O)=C\c1ccccc1C.CCCCCCC/C(C=O)=C\c1cccnc1.CCCCCCC/C(C=O)=C\c1ccoc1.CCCCCCC/C(C=O)=C\c1ccsc1.
What is the InChIKey of 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal?
The InChIKey is IDKLSNOSJFVGOZ-AZVOVVCXSA-N. The full InChI is InChI=1S/C17H21NO.C17H24O.C16H21NO3.C15H21NO.C14H20O2.C14H20OS/c1-2-3-4-5-6-8-17(14-19)12-15-9-7-10-16(11-15)13-18;1-3-4-5-6-7-11-16(14-18)13-17-12-9-8-10-15(17)2;1-2-3-4-5-6-8-15(13-18)11-14-9-7-10-16(12-14)17(19)20;1-2-3-4-5-6-8-15(13-17)11-14-9-7-10-16-12-14;2*1-2-3-4-5-6-7-13(11-15)10-14-8-9-16-12-14/h7,9-12,14H,2-6,8H2,1H3;8-10,12-14H,3-7,11H2,1-2H3;7,9-13H,2-6,8H2,1H3;7,9-13H,2-6,8H2,1H3;2*8-12H,2-7H2,1H3/b17-12+;16-13+;2*15-11+;2*13-10+.
What are the key properties of 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal?
3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal has a molecular weight of 1463.12 g/mol, XLogP of 26.91, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-formylnon-1-enyl]benzonitrile;(2E)-2-(furan-3-ylmethylidene)nonanal;(2E)-2-[(2-methylphenyl)methylidene]nonanal;(2E)-2-[(3-nitrophenyl)methylidene]nonanal;(2E)-2-(pyridin-3-ylmethylidene)nonanal;(2E)-2-(thiophen-3-ylmethylidene)nonanal is sourced from PubChem (CID 158666452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).