2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile

C12H12N2O4 — CID 124561898

IUPAC2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
SMILESN#Cc1c(OC[C@H]2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c13-7-10-11(14(15)16)4-1-5-12(10)18-8-9-3-2-6-17-9/h1,4-5,9H,2-3,6,8H2/t9-/m1/s1
InChIKeyULTSZDKDOKIDBL-SECBINFHSA-N
MW248.24 g/mol
LogP2.02
Rot. Bonds4

About 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile

2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile (PubChem CID 124561898) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
PubChem CID124561898
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
SMILESN#Cc1c(OC[C@H]2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c13-7-10-11(14(15)16)4-1-5-12(10)18-8-9-3-2-6-17-9/h1,4-5,9H,2-3,6,8H2/t9-/m1/s1
InChIKeyULTSZDKDOKIDBL-SECBINFHSA-N
XLogP2.02
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.02
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-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
2-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458787
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241636
3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
CID 42950464
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile?
The IUPAC name of 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile (CID 124561898) is 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile?
The canonical SMILES for 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile is N#Cc1c(OC[C@H]2CCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile?
The InChIKey is ULTSZDKDOKIDBL-SECBINFHSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-10-11(14(15)16)4-1-5-12(10)18-8-9-3-2-6-17-9/h1,4-5,9H,2-3,6,8H2/t9-/m1/s1.
What are the key properties of 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile?
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile has a molecular weight of 248.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 124561898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).