2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile

C18H16N4O6 — CID 53447012

IUPAC2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
SMILESCOc1cccc(CC#N)c1[N+](=O)[O-].COc1cccc([N+](=O)[O-])c1CC#N
InChIInChI=1S/2C9H8N2O3/c1-14-9-4-2-3-8(11(12)13)7(9)5-6-10;1-14-8-4-2-3-7(5-6-10)9(8)11(12)13/h2*2-4H,5H2,1H3
InChIKeyOTXSYPCELALUQY-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.34
Rot. Bonds6

About 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile

2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile (PubChem CID 53447012) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
PubChem CID53447012
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
SMILESCOc1cccc(CC#N)c1[N+](=O)[O-].COc1cccc([N+](=O)[O-])c1CC#N
InChIInChI=1S/2C9H8N2O3/c1-14-9-4-2-3-8(11(12)13)7(9)5-6-10;1-14-8-4-2-3-7(5-6-10)9(8)11(12)13/h2*2-4H,5H2,1H3
InChIKeyOTXSYPCELALUQY-UHFFFAOYSA-N
XLogP3.34
TPSA152.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

CID 160738129
CID 160738129
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-(6-chloro-3-methoxy-2-nitrophenyl)acetonitrile
CID 171002897
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-[2-(aminomethyl)-6-methoxyphenyl]acetonitrile
CID 82503447
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile (CID 53447012) is 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile is COc1cccc(CC#N)c1[N+](=O)[O-].COc1cccc([N+](=O)[O-])c1CC#N.
What is the InChIKey of 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile?
The InChIKey is OTXSYPCELALUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8N2O3/c1-14-9-4-2-3-8(11(12)13)7(9)5-6-10;1-14-8-4-2-3-7(5-6-10)9(8)11(12)13/h2*2-4H,5H2,1H3.
What are the key properties of 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile?
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile has a molecular weight of 384.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 53447012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).