3-isocyanato-1,2-dimethyl-4-phenylbenzene

C15H13NO — CID 141258804

IUPAC3-isocyanato-1,2-dimethyl-4-phenylbenzene
SMILESCc1ccc(-c2ccccc2)c(N=C=O)c1C
InChIInChI=1S/C15H13NO/c1-11-8-9-14(13-6-4-3-5-7-13)15(12(11)2)16-10-17/h3-9H,1-2H3
InChIKeyDNOYENGAXFHPKG-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.94
Rot. Bonds2

About 3-isocyanato-1,2-dimethyl-4-phenylbenzene

3-isocyanato-1,2-dimethyl-4-phenylbenzene (PubChem CID 141258804) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-isocyanato-1,2-dimethyl-4-phenylbenzene.

Molecular Properties

Compound Name3-isocyanato-1,2-dimethyl-4-phenylbenzene
PubChem CID141258804
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name3-isocyanato-1,2-dimethyl-4-phenylbenzene
SMILESCc1ccc(-c2ccccc2)c(N=C=O)c1C
InChIInChI=1S/C15H13NO/c1-11-8-9-14(13-6-4-3-5-7-13)15(12(11)2)16-10-17/h3-9H,1-2H3
InChIKeyDNOYENGAXFHPKG-UHFFFAOYSA-N
XLogP3.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1,2-dimethyl-4-phenylbenzene?
The IUPAC name of 3-isocyanato-1,2-dimethyl-4-phenylbenzene (CID 141258804) is 3-isocyanato-1,2-dimethyl-4-phenylbenzene.
What is the SMILES notation for 3-isocyanato-1,2-dimethyl-4-phenylbenzene?
The canonical SMILES for 3-isocyanato-1,2-dimethyl-4-phenylbenzene is Cc1ccc(-c2ccccc2)c(N=C=O)c1C.
What is the InChIKey of 3-isocyanato-1,2-dimethyl-4-phenylbenzene?
The InChIKey is DNOYENGAXFHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-11-8-9-14(13-6-4-3-5-7-13)15(12(11)2)16-10-17/h3-9H,1-2H3.
What are the key properties of 3-isocyanato-1,2-dimethyl-4-phenylbenzene?
3-isocyanato-1,2-dimethyl-4-phenylbenzene has a molecular weight of 223.27 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1,2-dimethyl-4-phenylbenzene is sourced from PubChem (CID 141258804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).