2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile

C14H11N3O3 — CID 82092785

IUPAC2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
SMILESCOc1cccc(C(C#N)c2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C14H11N3O3/c1-20-12-4-2-3-10(7-12)13(8-15)14-6-5-11(9-16-14)17(18)19/h2-7,9,13H,1H3
InChIKeyNZFJGAZNDNHEPH-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.65
Rot. Bonds4

About 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile

2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile (PubChem CID 82092785) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
PubChem CID82092785
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
SMILESCOc1cccc(C(C#N)c2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C14H11N3O3/c1-20-12-4-2-3-10(7-12)13(8-15)14-6-5-11(9-16-14)17(18)19/h2-7,9,13H,1H3
InChIKeyNZFJGAZNDNHEPH-UHFFFAOYSA-N
XLogP2.65
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.65
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-(2-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
CID 82092784
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
CID 97306567
(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine
CID 99786033
2-[4-[(3-methoxyphenyl)methoxy]phenoxy]-5-nitropyridine
CID 67576981
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133299660
2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
2-(4-methoxyphenyl)-2-[6-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridazin-3-yl]acetonitrile
CID 170856495
2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271501
(1R)-2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271925
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile (CID 82092785) is 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile is COc1cccc(C(C#N)c2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile?
The InChIKey is NZFJGAZNDNHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-20-12-4-2-3-10(7-12)13(8-15)14-6-5-11(9-16-14)17(18)19/h2-7,9,13H,1H3.
What are the key properties of 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile?
2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile is sourced from PubChem (CID 82092785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).