isocyanic acid;methane;bis(1,3-xylene)

C19H26N2O2 — CID 173145941

IUPACisocyanic acid;methane;bis(1,3-xylene)
SMILESC.Cc1cccc(C)c1.Cc1cccc(C)c1.N=C=O.N=C=O
InChIInChI=1S/2C8H10.2CHNO.CH4/c2*1-7-4-3-5-8(2)6-7;2*2-1-3;/h2*3-6H,1-2H3;2*2H;1H4
InChIKeyLVUGHFXHCHVCGX-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.04
Rot. Bonds

About isocyanic acid;methane;bis(1,3-xylene)

isocyanic acid;methane;bis(1,3-xylene) (PubChem CID 173145941) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is isocyanic acid;methane;bis(1,3-xylene).

Molecular Properties

Compound Nameisocyanic acid;methane;bis(1,3-xylene)
PubChem CID173145941
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Nameisocyanic acid;methane;bis(1,3-xylene)
SMILESC.Cc1cccc(C)c1.Cc1cccc(C)c1.N=C=O.N=C=O
InChIInChI=1S/2C8H10.2CHNO.CH4/c2*1-7-4-3-5-8(2)6-7;2*2-1-3;/h2*3-6H,1-2H3;2*2H;1H4
InChIKeyLVUGHFXHCHVCGX-UHFFFAOYSA-N
XLogP5.04
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.04
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

carbon dioxide;1,3-xylene
CID 160806691
isocyanic acid;methane;toluene
CID 175045827
isocyanic acid;1,3,5-trimethylbenzene
CID 88740913
ethane;methane;1,3-xylene
CID 145463381
1-ethyl-3-methylbenzene;isocyanic acid
CID 88779668
methane;1,3-xylene;1,4-xylene
CID 161051420
isocyanic acid;1-methyl-3-methylsulfonylbenzene
CID 159682691
isocyanic acid;(3-methylphenyl)-phenyldiazene
CID 88626155
phosphane;tris(1,3-xylene)
CID 67351774
uranium;1,3-xylene
CID 142096795
argon;1,3-xylene
CID 161468194
ethane;1,3-xylene
CID 54570178

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane;bis(1,3-xylene)?
The IUPAC name of isocyanic acid;methane;bis(1,3-xylene) (CID 173145941) is isocyanic acid;methane;bis(1,3-xylene).
What is the SMILES notation for isocyanic acid;methane;bis(1,3-xylene)?
The canonical SMILES for isocyanic acid;methane;bis(1,3-xylene) is C.Cc1cccc(C)c1.Cc1cccc(C)c1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane;bis(1,3-xylene)?
The InChIKey is LVUGHFXHCHVCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.2CHNO.CH4/c2*1-7-4-3-5-8(2)6-7;2*2-1-3;/h2*3-6H,1-2H3;2*2H;1H4.
What are the key properties of isocyanic acid;methane;bis(1,3-xylene)?
isocyanic acid;methane;bis(1,3-xylene) has a molecular weight of 314.43 g/mol, XLogP of 5.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane;bis(1,3-xylene) is sourced from PubChem (CID 173145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).