1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene

C13H15NO — CID 87893878

IUPAC1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(CCCN=C=O)c1
InChIInChI=1S/C13H15NO/c1-11(2)13-7-3-5-12(9-13)6-4-8-14-10-15/h3,5,7,9H,1,4,6,8H2,2H3
InChIKeyOQBBGRMDSJRUMQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.99
Rot. Bonds5

About 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene

1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene (PubChem CID 87893878) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene
PubChem CID87893878
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(CCCN=C=O)c1
InChIInChI=1S/C13H15NO/c1-11(2)13-7-3-5-12(9-13)6-4-8-14-10-15/h3,5,7,9H,1,4,6,8H2,2H3
InChIKeyOQBBGRMDSJRUMQ-UHFFFAOYSA-N
XLogP2.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(3-isocyanatopropyl)benzene
CID 84800325
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
1-[2-(3-prop-1-en-2-ylphenyl)ethyl]pyrrolidine
CID 22250733
1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide
CID 142077405
N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]prop-2-enamide
CID 175041605
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-(3-isocyanatopropyl)-4-methoxybenzene
CID 23330929
2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene
CID 143636343
methylimino(oxo)methane;prop-1-en-2-ylbenzene
CID 157367451
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene (CID 87893878) is 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc(CCCN=C=O)c1.
What is the InChIKey of 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene?
The InChIKey is OQBBGRMDSJRUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11(2)13-7-3-5-12(9-13)6-4-8-14-10-15/h3,5,7,9H,1,4,6,8H2,2H3.
What are the key properties of 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene?
1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene has a molecular weight of 201.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 87893878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).