2-nitro-2-(2-phenylethenyl)hexanal

C14H17NO3 — CID 173217643

IUPAC2-nitro-2-(2-phenylethenyl)hexanal
SMILESCCCCC(C=O)(C=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c1-2-3-10-14(12-16,15(17)18)11-9-13-7-5-4-6-8-13/h4-9,11-12H,2-3,10H2,1H3
InChIKeyOASWOFSNVVBYHB-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.10
Rot. Bonds7

About 2-nitro-2-(2-phenylethenyl)hexanal

2-nitro-2-(2-phenylethenyl)hexanal (PubChem CID 173217643) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-nitro-2-(2-phenylethenyl)hexanal.

Molecular Properties

Compound Name2-nitro-2-(2-phenylethenyl)hexanal
PubChem CID173217643
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-nitro-2-(2-phenylethenyl)hexanal
SMILESCCCCC(C=O)(C=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H17NO3/c1-2-3-10-14(12-16,15(17)18)11-9-13-7-5-4-6-8-13/h4-9,11-12H,2-3,10H2,1H3
InChIKeyOASWOFSNVVBYHB-UHFFFAOYSA-N
XLogP3.10
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

6-[(E)-2-phenylethenyl]undecan-6-ol
CID 16664378
3,3-dimethylnon-1-enylbenzene
CID 173227599
2-methyl-2,4-diphenylbut-3-enal
CID 154114517
[(E)-3-(nitromethyl)hept-1-enyl]benzene
CID 134966329
[(E)-4-methyl-4-nitropent-1-enyl]benzene
CID 12811933
(3-methoxy-3-methyldodec-1-enyl)benzene
CID 152539606
2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
CID 138978094
2-nitro-4-[(E)-2-phenylethenyl]-1-propylbenzene
CID 155679320
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
2-[4-[(E)-2-phenylethenyl]phenyl]pentan-2-amine
CID 70641823
2-methyl-2-phenylicosanal
CID 174730762

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-(2-phenylethenyl)hexanal?
The IUPAC name of 2-nitro-2-(2-phenylethenyl)hexanal (CID 173217643) is 2-nitro-2-(2-phenylethenyl)hexanal.
What is the SMILES notation for 2-nitro-2-(2-phenylethenyl)hexanal?
The canonical SMILES for 2-nitro-2-(2-phenylethenyl)hexanal is CCCCC(C=O)(C=Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2-(2-phenylethenyl)hexanal?
The InChIKey is OASWOFSNVVBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-10-14(12-16,15(17)18)11-9-13-7-5-4-6-8-13/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of 2-nitro-2-(2-phenylethenyl)hexanal?
2-nitro-2-(2-phenylethenyl)hexanal has a molecular weight of 247.29 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(2-phenylethenyl)hexanal is sourced from PubChem (CID 173217643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).