isocyanic acid;1,3,5-trimethylbenzene

C10H13NO — CID 88740913

IUPACisocyanic acid;1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.N=C=O
InChIInChI=1S/C9H12.CHNO/c1-7-4-8(2)6-9(3)5-7;2-1-3/h4-6H,1-3H3;2H
InChIKeyFXBGLHITDRBPFR-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.51
Rot. Bonds

About isocyanic acid;1,3,5-trimethylbenzene

isocyanic acid;1,3,5-trimethylbenzene (PubChem CID 88740913) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is isocyanic acid;1,3,5-trimethylbenzene.

Molecular Properties

Compound Nameisocyanic acid;1,3,5-trimethylbenzene
PubChem CID88740913
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Nameisocyanic acid;1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.N=C=O
InChIInChI=1S/C9H12.CHNO/c1-7-4-8(2)6-9(3)5-7;2-1-3/h4-6H,1-3H3;2H
InChIKeyFXBGLHITDRBPFR-UHFFFAOYSA-N
XLogP2.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid
CID 174852195
isocyanic acid;methane;bis(1,3-xylene)
CID 173145941
1,2,3,4,5,6-hexamethylbenzene;isocyanic acid
CID 87060336
oxophosphanium;1,3,5-trimethylbenzene
CID 162088075
CID 171375446
CID 171375446
titanium;bis(1,3,5-trimethylbenzene)
CID 12633333
ethane;1,3,5-trimethylbenzene
CID 91530079
chromium;formaldehyde;1,3,5-trimethylbenzene
CID 15823960
isocyanic acid;methane;toluene
CID 175045827
carbon dioxide;1,3-xylene
CID 160806691
phosphorosomethane;1,3,5-trimethylbenzene
CID 174873264
formonitrile;1,3,5-trimethylbenzene
CID 174826910

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,3,5-trimethylbenzene?
The IUPAC name of isocyanic acid;1,3,5-trimethylbenzene (CID 88740913) is isocyanic acid;1,3,5-trimethylbenzene.
What is the SMILES notation for isocyanic acid;1,3,5-trimethylbenzene?
The canonical SMILES for isocyanic acid;1,3,5-trimethylbenzene is Cc1cc(C)cc(C)c1.N=C=O.
What is the InChIKey of isocyanic acid;1,3,5-trimethylbenzene?
The InChIKey is FXBGLHITDRBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.CHNO/c1-7-4-8(2)6-9(3)5-7;2-1-3/h4-6H,1-3H3;2H.
What are the key properties of isocyanic acid;1,3,5-trimethylbenzene?
isocyanic acid;1,3,5-trimethylbenzene has a molecular weight of 163.22 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,3,5-trimethylbenzene is sourced from PubChem (CID 88740913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).