1-(1-isocyanatopropan-2-yl)-2-methylbenzene

C11H13NO — CID 83529669

IUPAC1-(1-isocyanatopropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(C)CN=C=O
InChIInChI=1S/C11H13NO/c1-9-5-3-4-6-11(9)10(2)7-12-8-13/h3-6,10H,7H2,1-2H3
InChIKeyUMLTXKNVGWVLEP-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.43
Rot. Bonds3

About 1-(1-isocyanatopropan-2-yl)-2-methylbenzene

1-(1-isocyanatopropan-2-yl)-2-methylbenzene (PubChem CID 83529669) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(1-isocyanatopropan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatopropan-2-yl)-2-methylbenzene
PubChem CID83529669
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-(1-isocyanatopropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(C)CN=C=O
InChIInChI=1S/C11H13NO/c1-9-5-3-4-6-11(9)10(2)7-12-8-13/h3-6,10H,7H2,1-2H3
InChIKeyUMLTXKNVGWVLEP-UHFFFAOYSA-N
XLogP2.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.43
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-(1-isocyanatopropan-2-yl)-2-prop-1-en-2-ylbenzene
CID 140524479
(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945
CID 67747413
CID 67747413
isocyanic acid;1-methyl-2-propan-2-ylbenzene
CID 173083871
CID 167634596
CID 167634596
1-methyl-10-pentan-2-ylcyclodeca-1,3,5,7,9-pentaene
CID 123216377
1-methyl-2-(1-phenylpropan-2-yl)benzene
CID 22356709
4-(2-methylphenyl)pentanal
CID 88619188
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
2-(2-methylphenyl)propylhydrazine
CID 130631257
N-[(2R)-2-(2-methylphenyl)propyl]acetamide
CID 138978535
1-isocyanatosulfanyl-2-methylbenzene
CID 22132680

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatopropan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-isocyanatopropan-2-yl)-2-methylbenzene (CID 83529669) is 1-(1-isocyanatopropan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-isocyanatopropan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-isocyanatopropan-2-yl)-2-methylbenzene is Cc1ccccc1C(C)CN=C=O.
What is the InChIKey of 1-(1-isocyanatopropan-2-yl)-2-methylbenzene?
The InChIKey is UMLTXKNVGWVLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9-5-3-4-6-11(9)10(2)7-12-8-13/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-(1-isocyanatopropan-2-yl)-2-methylbenzene?
1-(1-isocyanatopropan-2-yl)-2-methylbenzene has a molecular weight of 175.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatopropan-2-yl)-2-methylbenzene is sourced from PubChem (CID 83529669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).