1-isocyano-4-(2-methylphenyl)benzene

C14H11N — CID 20586732

IUPAC1-isocyano-4-(2-methylphenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C14H11N/c1-11-5-3-4-6-14(11)12-7-9-13(15-2)10-8-12/h3-10H,1H3
InChIKeyZADNAZCZZTUKBH-UHFFFAOYSA-N
MW193.25 g/mol
LogP4.21
Rot. Bonds1

About 1-isocyano-4-(2-methylphenyl)benzene

1-isocyano-4-(2-methylphenyl)benzene (PubChem CID 20586732) has the molecular formula C14H11N and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-isocyano-4-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1-isocyano-4-(2-methylphenyl)benzene
PubChem CID20586732
Molecular FormulaC14H11N
Molecular Weight193.25 g/mol
Exact Mass193.09
IUPAC Name1-isocyano-4-(2-methylphenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C14H11N/c1-11-5-3-4-6-14(11)12-7-9-13(15-2)10-8-12/h3-10H,1H3
InChIKeyZADNAZCZZTUKBH-UHFFFAOYSA-N
XLogP4.21
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[2-[4-(2-methylphenyl)phenyl]phenyl]benzene
CID 58892394
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
1-isocyano-4-(2-methoxyphenyl)benzene
CID 59733289
1-methyl-2-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 59774135
cobalt;pentakis(1-isocyano-4-methylbenzene)
CID 6396157
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010
ethane;1,3,5-tris(2-methylphenyl)benzene
CID 157145659
4-(2-methylphenyl)-1,2-diphenylbenzene
CID 59171693
1-methyl-2-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892346
5-[4-(2-methylphenyl)phenyl]pyrimidine
CID 146397515

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-(2-methylphenyl)benzene?
The IUPAC name of 1-isocyano-4-(2-methylphenyl)benzene (CID 20586732) is 1-isocyano-4-(2-methylphenyl)benzene.
What is the SMILES notation for 1-isocyano-4-(2-methylphenyl)benzene?
The canonical SMILES for 1-isocyano-4-(2-methylphenyl)benzene is [C-]#[N+]c1ccc(-c2ccccc2C)cc1.
What is the InChIKey of 1-isocyano-4-(2-methylphenyl)benzene?
The InChIKey is ZADNAZCZZTUKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N/c1-11-5-3-4-6-14(11)12-7-9-13(15-2)10-8-12/h3-10H,1H3.
What are the key properties of 1-isocyano-4-(2-methylphenyl)benzene?
1-isocyano-4-(2-methylphenyl)benzene has a molecular weight of 193.25 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-(2-methylphenyl)benzene is sourced from PubChem (CID 20586732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).