2-(2-nitro-1-phenylethyl)octanenitrile

C16H22N2O2 — CID 10039020

IUPAC2-(2-nitro-1-phenylethyl)octanenitrile
SMILESCCCCCCC(C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-2-3-4-6-11-15(12-17)16(13-18(19)20)14-9-7-5-8-10-14/h5,7-10,15-16H,2-4,6,11,13H2,1H3
InChIKeyMSMWDXHOVCPDLY-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.16
Rot. Bonds9

About 2-(2-nitro-1-phenylethyl)octanenitrile

2-(2-nitro-1-phenylethyl)octanenitrile (PubChem CID 10039020) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylethyl)octanenitrile.

Molecular Properties

Compound Name2-(2-nitro-1-phenylethyl)octanenitrile
PubChem CID10039020
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(2-nitro-1-phenylethyl)octanenitrile
SMILESCCCCCCC(C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-2-3-4-6-11-15(12-17)16(13-18(19)20)14-9-7-5-8-10-14/h5,7-10,15-16H,2-4,6,11,13H2,1H3
InChIKeyMSMWDXHOVCPDLY-UHFFFAOYSA-N
XLogP4.16
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.16
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'}

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Related Compounds

1-Nitro-2-phenylethane
CID 80208
2-Nitro-1-phenylpropane
CID 86546
Benzene, dinitroethyl-
CID 213516
Ethane, 1,1-dinitro-2,2-diphenyl-
CID 2296060
(2-Nitro-1-phenylpropyl)benzene
CID 3349642
1-Nitro-2-phenyl-cycloprop-2-ene-1-carbonitrile
CID 371608
((1S,6R)-6-Nitro-cyclohex-3-enyl)-benzene
CID 44278752
(S)-1,2-Difluoro-3-(1-nitrohex-5-en-2-yl)benzene
CID 86681331
2-Nitro-2-phenylacetonitrile
CID 316204
(2-Nitrobutyl)benzene
CID 12328616
1-Nitro-3-phenylpropane
CID 562333
1-Methyl-4-(1-nitropropan-2-yl)benzene
CID 10986858

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-1-phenylethyl)octanenitrile?
The IUPAC name of 2-(2-nitro-1-phenylethyl)octanenitrile (CID 10039020) is 2-(2-nitro-1-phenylethyl)octanenitrile.
What is the SMILES notation for 2-(2-nitro-1-phenylethyl)octanenitrile?
The canonical SMILES for 2-(2-nitro-1-phenylethyl)octanenitrile is CCCCCCC(C#N)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2-nitro-1-phenylethyl)octanenitrile?
The InChIKey is MSMWDXHOVCPDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-4-6-11-15(12-17)16(13-18(19)20)14-9-7-5-8-10-14/h5,7-10,15-16H,2-4,6,11,13H2,1H3.
What are the key properties of 2-(2-nitro-1-phenylethyl)octanenitrile?
2-(2-nitro-1-phenylethyl)octanenitrile has a molecular weight of 274.36 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-phenylethyl)octanenitrile is sourced from PubChem (CID 10039020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).