(Z)-6-nitro-8-phenyloct-5-enal

C14H17NO3 — CID 102030951

IUPAC(Z)-6-nitro-8-phenyloct-5-enal
SMILESO=CCCC/C=C(/CCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c16-12-6-2-5-9-14(15(17)18)11-10-13-7-3-1-4-8-13/h1,3-4,7-9,12H,2,5-6,10-11H2/b14-9-
InChIKeyCVGCSUIOJXCIDY-ZROIWOOFSA-N
MW247.29 g/mol
LogP3.15
Rot. Bonds8

About (Z)-6-nitro-8-phenyloct-5-enal

(Z)-6-nitro-8-phenyloct-5-enal (PubChem CID 102030951) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (Z)-6-nitro-8-phenyloct-5-enal.

Molecular Properties

Compound Name(Z)-6-nitro-8-phenyloct-5-enal
PubChem CID102030951
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(Z)-6-nitro-8-phenyloct-5-enal
SMILESO=CCCC/C=C(/CCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c16-12-6-2-5-9-14(15(17)18)11-10-13-7-3-1-4-8-13/h1,3-4,7-9,12H,2,5-6,10-11H2/b14-9-
InChIKeyCVGCSUIOJXCIDY-ZROIWOOFSA-N
XLogP3.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-(4-methylphenyl)-6-nitrohept-5-enal
CID 58434561
methane;4-phenylbutanal;4-phenylbutan-1-ol
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N-(4-oxobutyl)formamide;2-phenylethanol
CID 175298453
hydrogen sulfite;3-phenylpropanal
CID 175194079
pentanedial phenoxide
CID 19777602
ethane;methanamine;11-phenylundecanal
CID 153398504
2-nitroethyl 3-phenylpropanoate
CID 102215947
5-(4-diphenylphosphanylphenyl)pentanal
CID 12013218
N,N-dimethyl-3-phenylpropan-1-amine;nitric acid
CID 173132707
5,5-difluoropent-4-enylbenzene
CID 15268524
4-aminobutanal;methanamine;propylbenzene
CID 143953551
N-benzyl-6-oxohexanamide
CID 172715262

Frequently Asked Questions

What is the IUPAC name of (Z)-6-nitro-8-phenyloct-5-enal?
The IUPAC name of (Z)-6-nitro-8-phenyloct-5-enal (CID 102030951) is (Z)-6-nitro-8-phenyloct-5-enal.
What is the SMILES notation for (Z)-6-nitro-8-phenyloct-5-enal?
The canonical SMILES for (Z)-6-nitro-8-phenyloct-5-enal is O=CCCC/C=C(/CCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (Z)-6-nitro-8-phenyloct-5-enal?
The InChIKey is CVGCSUIOJXCIDY-ZROIWOOFSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12-6-2-5-9-14(15(17)18)11-10-13-7-3-1-4-8-13/h1,3-4,7-9,12H,2,5-6,10-11H2/b14-9-.
What are the key properties of (Z)-6-nitro-8-phenyloct-5-enal?
(Z)-6-nitro-8-phenyloct-5-enal has a molecular weight of 247.29 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-nitro-8-phenyloct-5-enal is sourced from PubChem (CID 102030951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).