(2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal

C13H11NO — CID 123305051

IUPAC(2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal
SMILES[C-]#[N+]c1ccc(/C=C/C(C)=C\C=O)cc1
InChIInChI=1S/C13H11NO/c1-11(9-10-15)3-4-12-5-7-13(14-2)8-6-12/h3-10H,1H3/b4-3+,11-9-
InChIKeyUABLDPLFRNYTTD-XVRQLKFYSA-N
MW197.24 g/mol
LogP3.40
Rot. Bonds3

About (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal

(2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal (PubChem CID 123305051) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal
PubChem CID123305051
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name(2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal
SMILES[C-]#[N+]c1ccc(/C=C/C(C)=C\C=O)cc1
InChIInChI=1S/C13H11NO/c1-11(9-10-15)3-4-12-5-7-13(14-2)8-6-12/h3-10H,1H3/b4-3+,11-9-
InChIKeyUABLDPLFRNYTTD-XVRQLKFYSA-N
XLogP3.40
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 173304585
(2Z,4E,6Z,8E)-9-(4-chlorophenyl)-3-methyl-7-phenylnona-2,4,6,8-tetraenal
CID 145089405
1-isocyano-4-[(E)-2-phenylethenyl]benzene
CID 122188192
(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienal
CID 10678894
4-[18-(4-hydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol
CID 76584556
1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene
CID 153329326
ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate
CID 158825253
(2E,4E,6Z,8E)-3-methyl-7-phenyl-9-[4-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenal
CID 121364385
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
[4-[(1E,3Z,5E,7E)-3-(4-methoxyphenyl)-7-methyl-9-oxonona-1,3,5,7-tetraenyl]phenyl] acetate
CID 121364402
1-[(1E,3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraenyl]-4-methylbenzene;ethane
CID 142174237
(2E,4E,6E,8E)-3,7-dimethyl-9-(3,4,5-trimethoxyphenyl)nona-2,4,6,8-tetraenal
CID 110204055

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal (CID 123305051) is (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal is [C-]#[N+]c1ccc(/C=C/C(C)=C\C=O)cc1.
What is the InChIKey of (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal?
The InChIKey is UABLDPLFRNYTTD-XVRQLKFYSA-N. The full InChI is InChI=1S/C13H11NO/c1-11(9-10-15)3-4-12-5-7-13(14-2)8-6-12/h3-10H,1H3/b4-3+,11-9-.
What are the key properties of (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal?
(2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal has a molecular weight of 197.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 123305051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).