(2-isocyanato-1-phenylpropyl)benzene

C16H15NO — CID 91369259

IUPAC(2-isocyanato-1-phenylpropyl)benzene
SMILESCC(N=C=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO/c1-13(17-12-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,1H3
InChIKeyAKKGZRIYGQFQRG-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.54
Rot. Bonds4

About (2-isocyanato-1-phenylpropyl)benzene

(2-isocyanato-1-phenylpropyl)benzene (PubChem CID 91369259) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is (2-isocyanato-1-phenylpropyl)benzene.

Molecular Properties

Compound Name(2-isocyanato-1-phenylpropyl)benzene
PubChem CID91369259
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name(2-isocyanato-1-phenylpropyl)benzene
SMILESCC(N=C=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO/c1-13(17-12-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,1H3
InChIKeyAKKGZRIYGQFQRG-UHFFFAOYSA-N
XLogP3.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.54
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

[(1S)-1-isocyanatoethyl]benzene
CID 2724173
[isocyanato(2-methylpropoxy)methyl]benzene
CID 87956015
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964
1,1-diphenylpropan-2-yldiazene
CID 175433981
[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene
CID 175188997
1,1-diphenylpropan-2-ylbenzene
CID 3664636
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
isocyanic acid;1-phenylethylbenzene
CID 172750897
2-isocyanato-3-methylbutane
CID 53399131
dilithium;hydride;(2-methyl-1,3,3-triphenylpropyl)benzene
CID 173113616
4-(1-isocyanatoethyl)phenol
CID 84764579

Frequently Asked Questions

What is the IUPAC name of (2-isocyanato-1-phenylpropyl)benzene?
The IUPAC name of (2-isocyanato-1-phenylpropyl)benzene (CID 91369259) is (2-isocyanato-1-phenylpropyl)benzene.
What is the SMILES notation for (2-isocyanato-1-phenylpropyl)benzene?
The canonical SMILES for (2-isocyanato-1-phenylpropyl)benzene is CC(N=C=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-isocyanato-1-phenylpropyl)benzene?
The InChIKey is AKKGZRIYGQFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-13(17-12-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,1H3.
What are the key properties of (2-isocyanato-1-phenylpropyl)benzene?
(2-isocyanato-1-phenylpropyl)benzene has a molecular weight of 237.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanato-1-phenylpropyl)benzene is sourced from PubChem (CID 91369259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).