(Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile

C12H13NO — CID 13468551

IUPAC(Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile
SMILESC/C(C#N)=C/COc1ccc(C)cc1
InChIInChI=1S/C12H13NO/c1-10-3-5-12(6-4-10)14-8-7-11(2)9-13/h3-7H,8H2,1-2H3/b11-7-
InChIKeyAMSUAEYSQQIHNW-XFFZJAGNSA-N
MW187.24 g/mol
LogP2.84
Rot. Bonds3

About (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile

(Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile (PubChem CID 13468551) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile
PubChem CID13468551
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile
SMILESC/C(C#N)=C/COc1ccc(C)cc1
InChIInChI=1S/C12H13NO/c1-10-3-5-12(6-4-10)14-8-7-11(2)9-13/h3-7H,8H2,1-2H3/b11-7-
InChIKeyAMSUAEYSQQIHNW-XFFZJAGNSA-N
XLogP2.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.84
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

1-bromo-4-[(Z)-4-(4-methylphenoxy)but-2-en-2-yl]benzene
CID 70944733
2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile
CID 5315425
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
N-methyl-4-(4-methylphenoxy)but-2-en-1-amine
CID 171158072
1-methyl-4-[(E)-3-methylsulfanylprop-2-enoxy]benzene
CID 142045717
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
N-cyano-4-(4-methylphenoxy)butanamide
CID 79195319
methane;1-methyl-4-[(2E)-penta-2,4-dienoxy]benzene
CID 161371007
3-(4-methylphenoxy)prop-1-yn-1-ol
CID 145466802
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-(4-methylphenyl)ethanone
CID 139900510
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile?
The IUPAC name of (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile (CID 13468551) is (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile.
What is the SMILES notation for (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile?
The canonical SMILES for (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile is C/C(C#N)=C/COc1ccc(C)cc1.
What is the InChIKey of (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile?
The InChIKey is AMSUAEYSQQIHNW-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H13NO/c1-10-3-5-12(6-4-10)14-8-7-11(2)9-13/h3-7H,8H2,1-2H3/b11-7-.
What are the key properties of (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile?
(Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(4-methylphenoxy)but-2-enenitrile is sourced from PubChem (CID 13468551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).