isocyanic acid;methane;toluene

C13H26N2O2 — CID 175045827

IUPACisocyanic acid;methane;toluene
SMILESC.C.C.C.Cc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H8.2CHNO.4CH4/c1-7-5-3-2-4-6-7;2*2-1-3;;;;/h2-6H,1H3;2*2H;4*1H4
InChIKeyAABNYFMERNDCOL-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.34
Rot. Bonds

About isocyanic acid;methane;toluene

isocyanic acid;methane;toluene (PubChem CID 175045827) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is isocyanic acid;methane;toluene.

Molecular Properties

Compound Nameisocyanic acid;methane;toluene
PubChem CID175045827
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameisocyanic acid;methane;toluene
SMILESC.C.C.C.Cc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H8.2CHNO.4CH4/c1-7-5-3-2-4-6-7;2*2-1-3;;;;/h2-6H,1H3;2*2H;4*1H4
InChIKeyAABNYFMERNDCOL-UHFFFAOYSA-N
XLogP4.34
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.34
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

carbamic acid;isocyanic acid;toluene;hydrochloride
CID 173096600
isocyanic acid;methane;bis(1,3-xylene)
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CID 175350571
CID 175350571
benzene;toluene
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titanium(2+);toluene
CID 22023820
deuterium monohydride;methane;toluene
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CID 174717666
oxozinc;toluene
CID 174379116
toluene;dihydrochloride
CID 66712893
toluene;hydrate
CID 22272177

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane;toluene?
The IUPAC name of isocyanic acid;methane;toluene (CID 175045827) is isocyanic acid;methane;toluene.
What is the SMILES notation for isocyanic acid;methane;toluene?
The canonical SMILES for isocyanic acid;methane;toluene is C.C.C.C.Cc1ccccc1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane;toluene?
The InChIKey is AABNYFMERNDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.2CHNO.4CH4/c1-7-5-3-2-4-6-7;2*2-1-3;;;;/h2-6H,1H3;2*2H;4*1H4.
What are the key properties of isocyanic acid;methane;toluene?
isocyanic acid;methane;toluene has a molecular weight of 242.36 g/mol, XLogP of 4.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane;toluene is sourced from PubChem (CID 175045827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).