ethane;3-methoxypropanenitrile

C6H13NO — CID 142187534

IUPACethane;3-methoxypropanenitrile
SMILESCC.COCCC#N
InChIInChI=1S/C4H7NO.C2H6/c1-6-4-2-3-5;1-2/h2,4H2,1H3;1-2H3
InChIKeyYVMBPRMTFRFSQY-UHFFFAOYSA-N
MW115.18 g/mol
LogP1.57
Rot. Bonds2

About ethane;3-methoxypropanenitrile

ethane;3-methoxypropanenitrile (PubChem CID 142187534) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is ethane;3-methoxypropanenitrile.

Molecular Properties

Compound Nameethane;3-methoxypropanenitrile
PubChem CID142187534
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Nameethane;3-methoxypropanenitrile
SMILESCC.COCCC#N
InChIInChI=1S/C4H7NO.C2H6/c1-6-4-2-3-5;1-2/h2,4H2,1H3;1-2H3
InChIKeyYVMBPRMTFRFSQY-UHFFFAOYSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropanenitrile
CID 161061289
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
3-methylperoxypropanenitrile
CID 22946466
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
2-cyanoethyl dimethyl phosphate
CID 20665266
CID 162513189
CID 162513189
3-chlorophosphanyloxypropanenitrile;ethane
CID 142844149
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
1,2-dimethoxyethane;ethane
CID 91349162
3-[4-(2-methoxyethyl)piperazin-1-yl]propanenitrile
CID 94254427

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxypropanenitrile?
The IUPAC name of ethane;3-methoxypropanenitrile (CID 142187534) is ethane;3-methoxypropanenitrile.
What is the SMILES notation for ethane;3-methoxypropanenitrile?
The canonical SMILES for ethane;3-methoxypropanenitrile is CC.COCCC#N.
What is the InChIKey of ethane;3-methoxypropanenitrile?
The InChIKey is YVMBPRMTFRFSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C2H6/c1-6-4-2-3-5;1-2/h2,4H2,1H3;1-2H3.
What are the key properties of ethane;3-methoxypropanenitrile?
ethane;3-methoxypropanenitrile has a molecular weight of 115.18 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxypropanenitrile is sourced from PubChem (CID 142187534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).