1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene

C12H13NO — CID 141460970

IUPAC1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene
SMILESC=CC(N=C=O)c1cccc(C)c1C
InChIInChI=1S/C12H13NO/c1-4-12(13-8-14)11-7-5-6-9(2)10(11)3/h4-7,12H,1H2,2-3H3
InChIKeySDLVMWCLAWNTSY-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.87
Rot. Bonds3

About 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene

1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene (PubChem CID 141460970) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene
PubChem CID141460970
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene
SMILESC=CC(N=C=O)c1cccc(C)c1C
InChIInChI=1S/C12H13NO/c1-4-12(13-8-14)11-7-5-6-9(2)10(11)3/h4-7,12H,1H2,2-3H3
InChIKeySDLVMWCLAWNTSY-UHFFFAOYSA-N
XLogP2.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene?
The IUPAC name of 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene (CID 141460970) is 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene.
What is the SMILES notation for 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene?
The canonical SMILES for 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene is C=CC(N=C=O)c1cccc(C)c1C.
What is the InChIKey of 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene?
The InChIKey is SDLVMWCLAWNTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-4-12(13-8-14)11-7-5-6-9(2)10(11)3/h4-7,12H,1H2,2-3H3.
What are the key properties of 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene?
1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene has a molecular weight of 187.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoprop-2-enyl)-2,3-dimethylbenzene is sourced from PubChem (CID 141460970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).