2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene

C16H13NO — CID 175501528

IUPAC2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene
SMILESCc1cccc(C=Cc2ccccc2)c1N=C=O
InChIInChI=1S/C16H13NO/c1-13-6-5-9-15(16(13)17-12-18)11-10-14-7-3-2-4-8-14/h2-11H,1H3
InChIKeySEWARNCXNVZVST-UHFFFAOYSA-N
MW235.29 g/mol
LogP4.13
Rot. Bonds3

About 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene

2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene (PubChem CID 175501528) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene.

Molecular Properties

Compound Name2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene
PubChem CID175501528
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene
SMILESCc1cccc(C=Cc2ccccc2)c1N=C=O
InChIInChI=1S/C16H13NO/c1-13-6-5-9-15(16(13)17-12-18)11-10-14-7-3-2-4-8-14/h2-11H,1H3
InChIKeySEWARNCXNVZVST-UHFFFAOYSA-N
XLogP4.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 54.13
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene?
The IUPAC name of 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene (CID 175501528) is 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene.
What is the SMILES notation for 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene?
The canonical SMILES for 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene is Cc1cccc(C=Cc2ccccc2)c1N=C=O.
What is the InChIKey of 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene?
The InChIKey is SEWARNCXNVZVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-13-6-5-9-15(16(13)17-12-18)11-10-14-7-3-2-4-8-14/h2-11H,1H3.
What are the key properties of 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene?
2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene has a molecular weight of 235.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene is sourced from PubChem (CID 175501528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).