2-(4-methoxy-2-nitrophenyl)acetonitrile

C9H8N2O3 — CID 11183126

IUPAC2-(4-methoxy-2-nitrophenyl)acetonitrile
SMILESCOc1ccc(CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O3/c1-14-8-3-2-7(4-5-10)9(6-8)11(12)13/h2-3,6H,4H2,1H3
InChIKeyGFFVSMHCRCHFEI-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.67
Rot. Bonds3

About 2-(4-methoxy-2-nitrophenyl)acetonitrile

2-(4-methoxy-2-nitrophenyl)acetonitrile (PubChem CID 11183126) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)acetonitrile
PubChem CID11183126
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-(4-methoxy-2-nitrophenyl)acetonitrile
SMILESCOc1ccc(CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O3/c1-14-8-3-2-7(4-5-10)9(6-8)11(12)13/h2-3,6H,4H2,1H3
InChIKeyGFFVSMHCRCHFEI-UHFFFAOYSA-N
XLogP1.67
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.67
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-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid
CID 177226726
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile
CID 11977113
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)acetonitrile (CID 11183126) is 2-(4-methoxy-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)acetonitrile is COc1ccc(CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)acetonitrile?
The InChIKey is GFFVSMHCRCHFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-14-8-3-2-7(4-5-10)9(6-8)11(12)13/h2-3,6H,4H2,1H3.
What are the key properties of 2-(4-methoxy-2-nitrophenyl)acetonitrile?
2-(4-methoxy-2-nitrophenyl)acetonitrile has a molecular weight of 192.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 11183126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).