1-(2-nitro-5-oct-1-ynylphenyl)ethanone

C16H19NO3 — CID 169081144

IUPAC1-(2-nitro-5-oct-1-ynylphenyl)ethanone
SMILESCCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C16H19NO3/c1-3-4-5-6-7-8-9-14-10-11-16(17(19)20)15(12-14)13(2)18/h10-12H,3-7H2,1-2H3
InChIKeyQCZNDFIOUZBRPS-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.12
Rot. Bonds6

About 1-(2-nitro-5-oct-1-ynylphenyl)ethanone

1-(2-nitro-5-oct-1-ynylphenyl)ethanone (PubChem CID 169081144) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(2-nitro-5-oct-1-ynylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-5-oct-1-ynylphenyl)ethanone
PubChem CID169081144
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(2-nitro-5-oct-1-ynylphenyl)ethanone
SMILESCCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C16H19NO3/c1-3-4-5-6-7-8-9-14-10-11-16(17(19)20)15(12-14)13(2)18/h10-12H,3-7H2,1-2H3
InChIKeyQCZNDFIOUZBRPS-UHFFFAOYSA-N
XLogP4.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethanol
CID 169081145
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
CID 66988863
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
methyl-[2-[1-(2-nitro-5-oct-1-ynylphenyl)ethoxy]ethoxy]phosphane;nickel(2+);propane
CID 176808515
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
CID 139997250
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
(4-dec-1-ynylphenyl)phosphonic acid;methane
CID 161073886

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-5-oct-1-ynylphenyl)ethanone?
The IUPAC name of 1-(2-nitro-5-oct-1-ynylphenyl)ethanone (CID 169081144) is 1-(2-nitro-5-oct-1-ynylphenyl)ethanone.
What is the SMILES notation for 1-(2-nitro-5-oct-1-ynylphenyl)ethanone?
The canonical SMILES for 1-(2-nitro-5-oct-1-ynylphenyl)ethanone is CCCCCCC#Cc1ccc([N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of 1-(2-nitro-5-oct-1-ynylphenyl)ethanone?
The InChIKey is QCZNDFIOUZBRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-4-5-6-7-8-9-14-10-11-16(17(19)20)15(12-14)13(2)18/h10-12H,3-7H2,1-2H3.
What are the key properties of 1-(2-nitro-5-oct-1-ynylphenyl)ethanone?
1-(2-nitro-5-oct-1-ynylphenyl)ethanone has a molecular weight of 273.33 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-5-oct-1-ynylphenyl)ethanone is sourced from PubChem (CID 169081144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).