2-isocyanato-1-methyl-3-phenylbenzene

C14H11NO — CID 141171995

IUPAC2-isocyanato-1-methyl-3-phenylbenzene
SMILESCc1cccc(-c2ccccc2)c1N=C=O
InChIInChI=1S/C14H11NO/c1-11-6-5-9-13(14(11)15-10-16)12-7-3-2-4-8-12/h2-9H,1H3
InChIKeyXZSVVSKLUGDUFJ-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.63
Rot. Bonds2

About 2-isocyanato-1-methyl-3-phenylbenzene

2-isocyanato-1-methyl-3-phenylbenzene (PubChem CID 141171995) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-isocyanato-1-methyl-3-phenylbenzene.

Molecular Properties

Compound Name2-isocyanato-1-methyl-3-phenylbenzene
PubChem CID141171995
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name2-isocyanato-1-methyl-3-phenylbenzene
SMILESCc1cccc(-c2ccccc2)c1N=C=O
InChIInChI=1S/C14H11NO/c1-11-6-5-9-13(14(11)15-10-16)12-7-3-2-4-8-12/h2-9H,1H3
InChIKeyXZSVVSKLUGDUFJ-UHFFFAOYSA-N
XLogP3.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.63
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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Related Compounds

3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
2-isocyanato-3-methylphenol
CID 45082878
1-isocyanato-2,3-diphenylbenzene
CID 154092434
2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
CID 22555873
2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
2-isocyanato-1-methyl-3-(2-phenylethenyl)benzene
CID 175501528
2-isocyanato-3-methylbenzonitrile
CID 54290769
1,1'-biphenyl;1,2-dimethyl-3-phenylbenzene
CID 173440409
1,2-dimethyl-3-phenylbenzene;ethane
CID 90738674
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-methyl-3-phenylbenzene?
The IUPAC name of 2-isocyanato-1-methyl-3-phenylbenzene (CID 141171995) is 2-isocyanato-1-methyl-3-phenylbenzene.
What is the SMILES notation for 2-isocyanato-1-methyl-3-phenylbenzene?
The canonical SMILES for 2-isocyanato-1-methyl-3-phenylbenzene is Cc1cccc(-c2ccccc2)c1N=C=O.
What is the InChIKey of 2-isocyanato-1-methyl-3-phenylbenzene?
The InChIKey is XZSVVSKLUGDUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c1-11-6-5-9-13(14(11)15-10-16)12-7-3-2-4-8-12/h2-9H,1H3.
What are the key properties of 2-isocyanato-1-methyl-3-phenylbenzene?
2-isocyanato-1-methyl-3-phenylbenzene has a molecular weight of 209.25 g/mol, XLogP of 3.63, 2 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-phenylbenzene is sourced from PubChem (CID 141171995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).