(1-isocyanato-2-methylpropyl)benzene

C11H13NO — CID 22995066

IUPAC(1-isocyanato-2-methylpropyl)benzene
SMILESCC(C)C(N=C=O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-9(2)11(12-8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKeyFIRNMIDZIRGJSF-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.72
Rot. Bonds3

About (1-isocyanato-2-methylpropyl)benzene

(1-isocyanato-2-methylpropyl)benzene (PubChem CID 22995066) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1-isocyanato-2-methylpropyl)benzene.

Molecular Properties

Compound Name(1-isocyanato-2-methylpropyl)benzene
PubChem CID22995066
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1-isocyanato-2-methylpropyl)benzene
SMILESCC(C)C(N=C=O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-9(2)11(12-8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKeyFIRNMIDZIRGJSF-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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

1,3-Bis(1-isocyanato-1-methylethyl)benzene
CID 17719
1,3-Bis(isocyanatomethyl)benzene
CID 19262
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
Phenethyl isocyanate
CID 160602
(1-Isothiocyanatoethyl)benzene
CID 20559
Benzenemethanamine, N,N,alpha-trimethyl-
CID 86536
Bis(isocyanatomethyl)benzene
CID 3035160
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
CID 17911
(R)-(+)-N,N-Dimethyl-1-phenylethylamine
CID 103034
alpha,alpha,alpha',alpha'-Tetramethylxylylene diisocyanate
CID 17718
(R)-1-Phenylethyl isothiocyanate
CID 7015180
2-Methyl-1-phenylpropan-1-amine
CID 4962875

Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-2-methylpropyl)benzene?
The IUPAC name of (1-isocyanato-2-methylpropyl)benzene (CID 22995066) is (1-isocyanato-2-methylpropyl)benzene.
What is the SMILES notation for (1-isocyanato-2-methylpropyl)benzene?
The canonical SMILES for (1-isocyanato-2-methylpropyl)benzene is CC(C)C(N=C=O)c1ccccc1.
What is the InChIKey of (1-isocyanato-2-methylpropyl)benzene?
The InChIKey is FIRNMIDZIRGJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(2)11(12-8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3.
What are the key properties of (1-isocyanato-2-methylpropyl)benzene?
(1-isocyanato-2-methylpropyl)benzene has a molecular weight of 175.23 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-2-methylpropyl)benzene is sourced from PubChem (CID 22995066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).