6-nitro-5-phenylhexanenitrile

C12H14N2O2 — CID 11367958

IUPAC6-nitro-5-phenylhexanenitrile
SMILESN#CCCCC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H14N2O2/c13-9-5-4-8-12(10-14(15)16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8,10H2
InChIKeyHHENNSMMTAHNOS-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.74
Rot. Bonds6

About 6-nitro-5-phenylhexanenitrile

6-nitro-5-phenylhexanenitrile (PubChem CID 11367958) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-nitro-5-phenylhexanenitrile.

Molecular Properties

Compound Name6-nitro-5-phenylhexanenitrile
PubChem CID11367958
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-nitro-5-phenylhexanenitrile
SMILESN#CCCCC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H14N2O2/c13-9-5-4-8-12(10-14(15)16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8,10H2
InChIKeyHHENNSMMTAHNOS-UHFFFAOYSA-N
XLogP2.74
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-5-phenylhexanenitrile?
The IUPAC name of 6-nitro-5-phenylhexanenitrile (CID 11367958) is 6-nitro-5-phenylhexanenitrile.
What is the SMILES notation for 6-nitro-5-phenylhexanenitrile?
The canonical SMILES for 6-nitro-5-phenylhexanenitrile is N#CCCCC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 6-nitro-5-phenylhexanenitrile?
The InChIKey is HHENNSMMTAHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-9-5-4-8-12(10-14(15)16)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8,10H2.
What are the key properties of 6-nitro-5-phenylhexanenitrile?
6-nitro-5-phenylhexanenitrile has a molecular weight of 218.26 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-5-phenylhexanenitrile is sourced from PubChem (CID 11367958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).