2-hexoxy-6-nitrobenzonitrile

C13H16N2O3 — CID 125468963

IUPAC2-hexoxy-6-nitrobenzonitrile
SMILESCCCCCCOc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C13H16N2O3/c1-2-3-4-5-9-18-13-8-6-7-12(15(16)17)11(13)10-14/h6-8H,2-5,9H2,1H3
InChIKeyMFCWVGUSSMCZDZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.43
Rot. Bonds7

About 2-hexoxy-6-nitrobenzonitrile

2-hexoxy-6-nitrobenzonitrile (PubChem CID 125468963) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-hexoxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-hexoxy-6-nitrobenzonitrile
PubChem CID125468963
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-hexoxy-6-nitrobenzonitrile
SMILESCCCCCCOc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C13H16N2O3/c1-2-3-4-5-9-18-13-8-6-7-12(15(16)17)11(13)10-14/h6-8H,2-5,9H2,1H3
InChIKeyMFCWVGUSSMCZDZ-UHFFFAOYSA-N
XLogP3.43
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
2-nitro-1,3-dioctoxybenzene
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2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
CID 66747214
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-chloro-6-hexoxybenzonitrile
CID 63513082
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-decoxy-6-phenylbenzonitrile
CID 70475656
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
5-heptoxy-2-nitrobenzonitrile
CID 115501456

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-6-nitrobenzonitrile?
The IUPAC name of 2-hexoxy-6-nitrobenzonitrile (CID 125468963) is 2-hexoxy-6-nitrobenzonitrile.
What is the SMILES notation for 2-hexoxy-6-nitrobenzonitrile?
The canonical SMILES for 2-hexoxy-6-nitrobenzonitrile is CCCCCCOc1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 2-hexoxy-6-nitrobenzonitrile?
The InChIKey is MFCWVGUSSMCZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-3-4-5-9-18-13-8-6-7-12(15(16)17)11(13)10-14/h6-8H,2-5,9H2,1H3.
What are the key properties of 2-hexoxy-6-nitrobenzonitrile?
2-hexoxy-6-nitrobenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-6-nitrobenzonitrile is sourced from PubChem (CID 125468963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).