4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene

C25H27N — CID 143368979

IUPAC4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene
SMILESC/C=C/c1ccccc1.Cc1ccc(C#N)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C9H10.C8H7N.C8H10/c1-2-6-9-7-4-3-5-8-9;1-7-2-4-8(6-9)5-3-7;1-7-3-5-8(2)6-4-7/h2-8H,1H3;2-5H,1H3;3-6H,1-2H3/b6-2+;;
InChIKeyHSPBONMEFWOCKA-UKBMIWHLSA-N
MW341.50 g/mol
LogP6.89
Rot. Bonds1

About 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene

4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene (PubChem CID 143368979) has the molecular formula C25H27N and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene.

Molecular Properties

Compound Name4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene
PubChem CID143368979
Molecular FormulaC25H27N
Molecular Weight341.50 g/mol
Exact Mass341.21
IUPAC Name4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene
SMILESC/C=C/c1ccccc1.Cc1ccc(C#N)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C9H10.C8H7N.C8H10/c1-2-6-9-7-4-3-5-8-9;1-7-2-4-8(6-9)5-3-7;1-7-3-5-8(2)6-4-7/h2-8H,1H3;2-5H,1H3;3-6H,1-2H3/b6-2+;;
InChIKeyHSPBONMEFWOCKA-UKBMIWHLSA-N
XLogP6.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-prop-1-enylbenzonitrile
CID 68719840
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
CID 157355117
CID 157355117
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
(4-methylphenyl)-diphenyl-[4-[(E)-prop-1-enyl]phenyl]silane
CID 23550529
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
N-(4-cyanophenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 22292988
4-[2-[4-[2-(2-methylphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 142825891
acetaldehyde;benzonitrile;hydrate
CID 174391399
prop-1-enylbenzene;trimethylazanium;bromide
CID 69252782
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene?
The IUPAC name of 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene (CID 143368979) is 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene.
What is the SMILES notation for 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene?
The canonical SMILES for 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene is C/C=C/c1ccccc1.Cc1ccc(C#N)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene?
The InChIKey is HSPBONMEFWOCKA-UKBMIWHLSA-N. The full InChI is InChI=1S/C9H10.C8H7N.C8H10/c1-2-6-9-7-4-3-5-8-9;1-7-2-4-8(6-9)5-3-7;1-7-3-5-8(2)6-4-7/h2-8H,1H3;2-5H,1H3;3-6H,1-2H3/b6-2+;;.
What are the key properties of 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene?
4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene has a molecular weight of 341.50 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene is sourced from PubChem (CID 143368979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).