2-nitro-5-(oxan-2-ylmethoxy)benzonitrile

C13H14N2O4 — CID 115501400

IUPAC2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCC2CCCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c14-8-10-7-11(4-5-13(10)15(16)17)19-9-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,9H2
InChIKeyNEMZCMGZXAYKMM-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.41
Rot. Bonds4

About 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile

2-nitro-5-(oxan-2-ylmethoxy)benzonitrile (PubChem CID 115501400) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
PubChem CID115501400
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCC2CCCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c14-8-10-7-11(4-5-13(10)15(16)17)19-9-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,9H2
InChIKeyNEMZCMGZXAYKMM-UHFFFAOYSA-N
XLogP2.41
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
CID 8543319
2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
CID 43422058
5-heptoxy-2-nitrobenzonitrile
CID 115501456
4-(oxolan-2-ylmethoxy)pyridine-2-carbonitrile
CID 62936750
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
CID 10264953
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
CID 104699154
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile (CID 115501400) is 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile is N#Cc1cc(OCC2CCCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile?
The InChIKey is NEMZCMGZXAYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-8-10-7-11(4-5-13(10)15(16)17)19-9-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,9H2.
What are the key properties of 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile?
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile has a molecular weight of 262.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(oxan-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 115501400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).