3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile

C12H11NO4 — CID 43176438

IUPAC3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC1CCOC1=O
InChIInChI=1S/C12H11NO4/c1-15-11-6-8(7-13)2-3-9(11)17-10-4-5-16-12(10)14/h2-3,6,10H,4-5H2,1H3
InChIKeyNSDLPAALRSOFMR-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.26
Rot. Bonds3

About 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile

3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile (PubChem CID 43176438) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile
PubChem CID43176438
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC1CCOC1=O
InChIInChI=1S/C12H11NO4/c1-15-11-6-8(7-13)2-3-9(11)17-10-4-5-16-12(10)14/h2-3,6,10H,4-5H2,1H3
InChIKeyNSDLPAALRSOFMR-UHFFFAOYSA-N
XLogP1.26
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 64734756
4-(2-cyanocyclopentyl)oxy-3-methoxybenzonitrile
CID 43292183
4-methoxy-3-(oxetan-3-yloxy)benzonitrile
CID 117293213
3-[2-methoxy-5-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one
CID 63057285
4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
CID 91656529
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 159477919
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-cyclopentylpropanamide
CID 7757383
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
(3R)-N-[4-(4-cyano-2-methoxyphenoxy)phenyl]oxolane-3-carboxamide
CID 95156729
2-(4-cyano-2-methoxyphenoxy)-N-cyclohexylpropanamide
CID 4808213

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile?
The IUPAC name of 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile (CID 43176438) is 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile.
What is the SMILES notation for 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile?
The canonical SMILES for 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile is COc1cc(C#N)ccc1OC1CCOC1=O.
What is the InChIKey of 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile?
The InChIKey is NSDLPAALRSOFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-15-11-6-8(7-13)2-3-9(11)17-10-4-5-16-12(10)14/h2-3,6,10H,4-5H2,1H3.
What are the key properties of 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile?
3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile has a molecular weight of 233.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile is sourced from PubChem (CID 43176438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).