1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene

C11H11NO — CID 134988069

IUPAC1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene
SMILESC/C=C(/N=C=O)c1ccc(C)cc1
InChIInChI=1S/C11H11NO/c1-3-11(12-8-13)10-6-4-9(2)5-7-10/h3-7H,1-2H3/b11-3+
InChIKeyZXEKLYCYVCUYKX-QDEBKDIKSA-N
MW173.21 g/mol
LogP2.69
Rot. Bonds2

About 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene

1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene (PubChem CID 134988069) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene
PubChem CID134988069
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene
SMILESC/C=C(/N=C=O)c1ccc(C)cc1
InChIInChI=1S/C11H11NO/c1-3-11(12-8-13)10-6-4-9(2)5-7-10/h3-7H,1-2H3/b11-3+
InChIKeyZXEKLYCYVCUYKX-QDEBKDIKSA-N
XLogP2.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.69
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

4-Methylphenyl isocyanate
CID 69325
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
2-Tolyl isocyanate
CID 69194
m-Tolyl isocyanate
CID 69303
2,5-Dimethylphenyl isocyanate
CID 98605
Benzyl isocyanate
CID 76639
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
CID 17911
alpha,alpha,alpha',alpha'-Tetramethylxylylene diisocyanate
CID 17718
4-Ethylphenyl isocyanate
CID 90007
2-Ethylphenyl isocyanate
CID 583486
(S)-(-)-1-Phenylethyl isocyanate
CID 2724173
1-(Isocyanatomethyl)-2-methylbenzene
CID 2733386

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene?
The IUPAC name of 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene (CID 134988069) is 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene is C/C=C(/N=C=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene?
The InChIKey is ZXEKLYCYVCUYKX-QDEBKDIKSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-11(12-8-13)10-6-4-9(2)5-7-10/h3-7H,1-2H3/b11-3+.
What are the key properties of 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene?
1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene has a molecular weight of 173.21 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-isocyanatoprop-1-enyl]-4-methylbenzene is sourced from PubChem (CID 134988069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).