isocyanic acid;1-phenyl-2-propan-2-ylbenzene

C17H18N2O2 — CID 174621079

IUPACisocyanic acid;1-phenyl-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1-c1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C15H16.2CHNO/c1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;2*2-1-3/h3-12H,1-2H3;2*2H
InChIKeyHONDZJMLUSIIKG-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.28
Rot. Bonds2

About isocyanic acid;1-phenyl-2-propan-2-ylbenzene

isocyanic acid;1-phenyl-2-propan-2-ylbenzene (PubChem CID 174621079) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is isocyanic acid;1-phenyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Nameisocyanic acid;1-phenyl-2-propan-2-ylbenzene
PubChem CID174621079
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nameisocyanic acid;1-phenyl-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1-c1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C15H16.2CHNO/c1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;2*2-1-3/h3-12H,1-2H3;2*2H
InChIKeyHONDZJMLUSIIKG-UHFFFAOYSA-N
XLogP4.28
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
isocyanic acid;1-methyl-2-propan-2-ylbenzene
CID 173083871
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
bis(1,1'-biphenyl);2-(2-phenylphenyl)propanoic acid
CID 70214547
isocyanic acid;1-phenylethylbenzene
CID 172750897
boric acid;1-(2-phenylphenyl)ethanamine
CID 175210638
N-[[4-(2-propan-2-ylphenyl)phenyl]methyl]formamide
CID 143478664
2,5-diphenyl-4-(2-propan-2-ylphenyl)-1H-indene
CID 87703147
1-(dichloromethyl)-2-phenylbenzene;methane
CID 175246566
3-chloro-2-oxo-3-(2-phenylphenyl)propanoic acid
CID 163208297
2-(4-methylphenyl)-4-phenyl-1-propan-2-ylbenzene
CID 163504482
2-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylphenyl)ethanone
CID 176753550

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1-phenyl-2-propan-2-ylbenzene?
The IUPAC name of isocyanic acid;1-phenyl-2-propan-2-ylbenzene (CID 174621079) is isocyanic acid;1-phenyl-2-propan-2-ylbenzene.
What is the SMILES notation for isocyanic acid;1-phenyl-2-propan-2-ylbenzene?
The canonical SMILES for isocyanic acid;1-phenyl-2-propan-2-ylbenzene is CC(C)c1ccccc1-c1ccccc1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1-phenyl-2-propan-2-ylbenzene?
The InChIKey is HONDZJMLUSIIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.2CHNO/c1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;2*2-1-3/h3-12H,1-2H3;2*2H.
What are the key properties of isocyanic acid;1-phenyl-2-propan-2-ylbenzene?
isocyanic acid;1-phenyl-2-propan-2-ylbenzene has a molecular weight of 282.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1-phenyl-2-propan-2-ylbenzene is sourced from PubChem (CID 174621079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).