methane;4-methoxybut-2-enenitrile

C6H11NO — CID 158743313

IUPACmethane;4-methoxybut-2-enenitrile
SMILESC.COCC=CC#N
InChIInChI=1S/C5H7NO.CH4/c1-7-5-3-2-4-6;/h2-3H,5H2,1H3;1H4
InChIKeyLCGLFOOEOQUIKP-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.35
Rot. Bonds2

About methane;4-methoxybut-2-enenitrile

methane;4-methoxybut-2-enenitrile (PubChem CID 158743313) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is methane;4-methoxybut-2-enenitrile.

Molecular Properties

Compound Namemethane;4-methoxybut-2-enenitrile
PubChem CID158743313
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Namemethane;4-methoxybut-2-enenitrile
SMILESC.COCC=CC#N
InChIInChI=1S/C5H7NO.CH4/c1-7-5-3-2-4-6;/h2-3H,5H2,1H3;1H4
InChIKeyLCGLFOOEOQUIKP-UHFFFAOYSA-N
XLogP1.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyanobut-3-enoate
CID 70503056
(2Z,5Z)-1,7-dimethoxyhepta-2,5-diene
CID 143599769
(E)-4-bromobut-2-enenitrile
CID 11126402
1-methoxypent-2-ene
CID 551185
3-methoxyprop-2-enenitrile
CID 2723755
(Z)-4-chlorobut-2-enenitrile
CID 23271284
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
methyl 5-cyano-2-methylidenepent-4-enoate
CID 54328046
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
(E)-1-ethylsulfonyl-3-methoxyprop-1-ene
CID 99990264
(E)-4-methylsulfonylbut-2-enenitrile
CID 90046571
(E)-4-tri(propan-2-yloxy)silylbut-2-enenitrile
CID 139667644

Frequently Asked Questions

What is the IUPAC name of methane;4-methoxybut-2-enenitrile?
The IUPAC name of methane;4-methoxybut-2-enenitrile (CID 158743313) is methane;4-methoxybut-2-enenitrile.
What is the SMILES notation for methane;4-methoxybut-2-enenitrile?
The canonical SMILES for methane;4-methoxybut-2-enenitrile is C.COCC=CC#N.
What is the InChIKey of methane;4-methoxybut-2-enenitrile?
The InChIKey is LCGLFOOEOQUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO.CH4/c1-7-5-3-2-4-6;/h2-3H,5H2,1H3;1H4.
What are the key properties of methane;4-methoxybut-2-enenitrile?
methane;4-methoxybut-2-enenitrile has a molecular weight of 113.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxybut-2-enenitrile is sourced from PubChem (CID 158743313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).