(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile

C10H10N2O4 — CID 7681030

IUPAC(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
SMILESCOc1ccc(O[C@@H](C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O4/c1-7(6-11)16-10-4-3-8(15-2)5-9(10)12(13)14/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyWSLPUKSINGZGAO-ZETCQYMHSA-N
MW222.20 g/mol
LogP1.89
Rot. Bonds4

About (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile

(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile (PubChem CID 7681030) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
PubChem CID7681030
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
SMILESCOc1ccc(O[C@@H](C)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O4/c1-7(6-11)16-10-4-3-8(15-2)5-9(10)12(13)14/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyWSLPUKSINGZGAO-ZETCQYMHSA-N
XLogP1.89
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.89
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-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
2-(2-nitrophenoxy)propanenitrile
CID 60625801
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
CID 103368358
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
1-[3-(4-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 79166618
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile?
The IUPAC name of (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile (CID 7681030) is (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile.
What is the SMILES notation for (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile?
The canonical SMILES for (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile is COc1ccc(O[C@@H](C)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile?
The InChIKey is WSLPUKSINGZGAO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7(6-11)16-10-4-3-8(15-2)5-9(10)12(13)14/h3-5,7H,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile?
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile has a molecular weight of 222.20 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile is sourced from PubChem (CID 7681030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).