1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid

C13H18N2O2 — CID 174852195

IUPAC1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid
SMILESCc1cc(C)cc(C(C)C)c1.N=C=O.N=C=O
InChIInChI=1S/C11H16.2CHNO/c1-8(2)11-6-9(3)5-10(4)7-11;2*2-1-3/h5-8H,1-4H3;2*2H
InChIKeyXHYFNAUCQHENMH-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.23
Rot. Bonds1

About 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid

1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid (PubChem CID 174852195) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid
PubChem CID174852195
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid
SMILESCc1cc(C)cc(C(C)C)c1.N=C=O.N=C=O
InChIInChI=1S/C11H16.2CHNO/c1-8(2)11-6-9(3)5-10(4)7-11;2*2-1-3/h5-8H,1-4H3;2*2H
InChIKeyXHYFNAUCQHENMH-UHFFFAOYSA-N
XLogP3.23
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.23
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

isocyanic acid;1,3,5-trimethylbenzene
CID 88740913
sodium 3-methyl-5-propan-2-ylphenolate
CID 23680655
isocyanic acid;methane;bis(1,3-xylene)
CID 173145941
1-methyl-3-(nitrosomethyl)-5-propan-2-ylbenzene
CID 155249837
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
CID 175757661
CID 175757661
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405
2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol
CID 164893101
1-methyl-3-phenyl-5-propan-2-ylbenzene
CID 123242650
1,3-dimethyl-5-(4-propan-2-ylphenyl)benzene
CID 123198659
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene
CID 174607165

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid?
The IUPAC name of 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid (CID 174852195) is 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid?
The canonical SMILES for 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid is Cc1cc(C)cc(C(C)C)c1.N=C=O.N=C=O.
What is the InChIKey of 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid?
The InChIKey is XHYFNAUCQHENMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.2CHNO/c1-8(2)11-6-9(3)5-10(4)7-11;2*2-1-3/h5-8H,1-4H3;2*2H.
What are the key properties of 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid?
1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid has a molecular weight of 234.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid is sourced from PubChem (CID 174852195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).