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

C13H17N3O3 — CID 173083871

IUPACisocyanic acid;1-methyl-2-propan-2-ylbenzene
SMILESCc1ccccc1C(C)C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C10H14.3CHNO/c1-8(2)10-7-5-4-6-9(10)3;3*2-1-3/h4-8H,1-3H3;3*2H
InChIKeyAUJUOBZEVYRYOS-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.82
Rot. Bonds1

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

isocyanic acid;1-methyl-2-propan-2-ylbenzene (PubChem CID 173083871) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is isocyanic acid;1-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Nameisocyanic acid;1-methyl-2-propan-2-ylbenzene
PubChem CID173083871
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameisocyanic acid;1-methyl-2-propan-2-ylbenzene
SMILESCc1ccccc1C(C)C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C10H14.3CHNO/c1-8(2)10-7-5-4-6-9(10)3;3*2-1-3/h4-8H,1-3H3;3*2H
InChIKeyAUJUOBZEVYRYOS-UHFFFAOYSA-N
XLogP2.82
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(1-methyl-2-propan-2-ylbenzene);toluene
CID 162261210
isocyanic acid;1-phenyl-2-propan-2-ylbenzene
CID 174621079
1-chloro-2-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene
CID 158048784
1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2-xylene
CID 159734300
cyclohexa-1,3-diene;1-methyl-2-propan-2-ylbenzene;ruthenium
CID 172716500
1-methyl-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylphenol
CID 159173733
1-fluoro-2-methylbenzene;isocyanic acid
CID 175401975
1-methyl-2-propan-2-ylbenzene;propylbenzene
CID 177038252
1-(1-isocyanatopropan-2-yl)-2-methylbenzene
CID 83529669
1-methyl-2-[2-methyl-1-(2-methylphenyl)propyl]benzene
CID 14267704
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
isocyanic acid;naphthalene
CID 87060346

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1-methyl-2-propan-2-ylbenzene?
The IUPAC name of isocyanic acid;1-methyl-2-propan-2-ylbenzene (CID 173083871) is isocyanic acid;1-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for isocyanic acid;1-methyl-2-propan-2-ylbenzene?
The canonical SMILES for isocyanic acid;1-methyl-2-propan-2-ylbenzene is Cc1ccccc1C(C)C.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1-methyl-2-propan-2-ylbenzene?
The InChIKey is AUJUOBZEVYRYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.3CHNO/c1-8(2)10-7-5-4-6-9(10)3;3*2-1-3/h4-8H,1-3H3;3*2H.
What are the key properties of isocyanic acid;1-methyl-2-propan-2-ylbenzene?
isocyanic acid;1-methyl-2-propan-2-ylbenzene has a molecular weight of 263.30 g/mol, XLogP of 2.82, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 173083871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).