4-(4-isocyanophenyl)-1,2-dimethylbenzene

C15H13N — CID 146830010

IUPAC4-(4-isocyanophenyl)-1,2-dimethylbenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C15H13N/c1-11-4-5-14(10-12(11)2)13-6-8-15(16-3)9-7-13/h4-10H,1-2H3
InChIKeySDUVXKRRGRXJLN-UHFFFAOYSA-N
MW207.28 g/mol
LogP4.52
Rot. Bonds1

About 4-(4-isocyanophenyl)-1,2-dimethylbenzene

4-(4-isocyanophenyl)-1,2-dimethylbenzene (PubChem CID 146830010) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(4-isocyanophenyl)-1,2-dimethylbenzene
PubChem CID146830010
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC Name4-(4-isocyanophenyl)-1,2-dimethylbenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C15H13N/c1-11-4-5-14(10-12(11)2)13-6-8-15(16-3)9-7-13/h4-10H,1-2H3
InChIKeySDUVXKRRGRXJLN-UHFFFAOYSA-N
XLogP4.52
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanophenyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(4-isocyanophenyl)-1,2-dimethylbenzene (CID 146830010) is 4-(4-isocyanophenyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(4-isocyanophenyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(4-isocyanophenyl)-1,2-dimethylbenzene is [C-]#[N+]c1ccc(-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)-1,2-dimethylbenzene?
The InChIKey is SDUVXKRRGRXJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N/c1-11-4-5-14(10-12(11)2)13-6-8-15(16-3)9-7-13/h4-10H,1-2H3.
What are the key properties of 4-(4-isocyanophenyl)-1,2-dimethylbenzene?
4-(4-isocyanophenyl)-1,2-dimethylbenzene has a molecular weight of 207.28 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)-1,2-dimethylbenzene is sourced from PubChem (CID 146830010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).