2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene

C12H15NO — CID 139392315

IUPAC2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene
SMILESCC[C@@H](N=C=O)c1cc(C)ccc1C
InChIInChI=1S/C12H15NO/c1-4-12(13-8-14)11-7-9(2)5-6-10(11)3/h5-7,12H,4H2,1-3H3/t12-/m1/s1
InChIKeyQAEZOYPFTNPUQE-GFCCVEGCSA-N
MW189.26 g/mol
LogP3.09
Rot. Bonds3

About 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene

2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene (PubChem CID 139392315) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene
PubChem CID139392315
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene
SMILESCC[C@@H](N=C=O)c1cc(C)ccc1C
InChIInChI=1S/C12H15NO/c1-4-12(13-8-14)11-7-9(2)5-6-10(11)3/h5-7,12H,4H2,1-3H3/t12-/m1/s1
InChIKeyQAEZOYPFTNPUQE-GFCCVEGCSA-N
XLogP3.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
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-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene
CID 139403044
1-(2,5-dimethylphenyl)-N-methylpropan-1-amine
CID 43483756
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
1-(2,5-dimethylphenyl)-N-ethylpropan-1-amine
CID 43490783
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
1-(2,5-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
CID 82360034
2-[(E,3R)-hex-4-en-3-yl]-1,4-dimethylbenzene
CID 160716023
1,3-bis(1-isocyanatopropyl)-5-methoxybenzene
CID 87777076
1-methyl-4-(1-nitrosopropyl)benzene
CID 90998450
2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
CID 152615492
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
CID 82044715

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene (CID 139392315) is 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene is CC[C@@H](N=C=O)c1cc(C)ccc1C.
What is the InChIKey of 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene?
The InChIKey is QAEZOYPFTNPUQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-12(13-8-14)11-7-9(2)5-6-10(11)3/h5-7,12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene?
2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene has a molecular weight of 189.26 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-isocyanatopropyl]-1,4-dimethylbenzene is sourced from PubChem (CID 139392315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).