3-(2-nitrophenoxy)butanenitrile

C10H10N2O3 — CID 114995184

IUPAC3-(2-nitrophenoxy)butanenitrile
SMILESCC(CC#N)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3/c1-8(6-7-11)15-10-5-3-2-4-9(10)12(13)14/h2-5,8H,6H2,1H3
InChIKeyUVLZTMLYTYSQJP-UHFFFAOYSA-N
MW206.20 g/mol
LogP2.28
Rot. Bonds4

About 3-(2-nitrophenoxy)butanenitrile

3-(2-nitrophenoxy)butanenitrile (PubChem CID 114995184) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(2-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name3-(2-nitrophenoxy)butanenitrile
PubChem CID114995184
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-(2-nitrophenoxy)butanenitrile
SMILESCC(CC#N)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3/c1-8(6-7-11)15-10-5-3-2-4-9(10)12(13)14/h2-5,8H,6H2,1H3
InChIKeyUVLZTMLYTYSQJP-UHFFFAOYSA-N
XLogP2.28
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-nitrophenoxy)propanenitrile
CID 60625801
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788123
3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
CID 171901680
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
1-(2-methylbut-3-enoxy)-2-nitrobenzene
CID 57040148
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
acetonitrile;1,2-dinitrobenzene
CID 174895848
1-fluoro-2-nitrobenzene;1-nitro-2-[(2R,4R)-4-(2-nitrophenoxy)pentan-2-yl]oxybenzene;oxolane;(2R,4R)-pentane-2,4-diol
CID 159906782
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenoxy)butanenitrile?
The IUPAC name of 3-(2-nitrophenoxy)butanenitrile (CID 114995184) is 3-(2-nitrophenoxy)butanenitrile.
What is the SMILES notation for 3-(2-nitrophenoxy)butanenitrile?
The canonical SMILES for 3-(2-nitrophenoxy)butanenitrile is CC(CC#N)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenoxy)butanenitrile?
The InChIKey is UVLZTMLYTYSQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-8(6-7-11)15-10-5-3-2-4-9(10)12(13)14/h2-5,8H,6H2,1H3.
What are the key properties of 3-(2-nitrophenoxy)butanenitrile?
3-(2-nitrophenoxy)butanenitrile has a molecular weight of 206.20 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenoxy)butanenitrile is sourced from PubChem (CID 114995184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).