1-isocyanatoprop-1-en-2-ylbenzene

C10H9NO — CID 54010572

IUPAC1-isocyanatoprop-1-en-2-ylbenzene
SMILESCC(=CN=C=O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-9(7-11-8-12)10-5-3-2-4-6-10/h2-7H,1H3
InChIKeyKSBBFJIXXZOSBB-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.38
Rot. Bonds2

About 1-isocyanatoprop-1-en-2-ylbenzene

1-isocyanatoprop-1-en-2-ylbenzene (PubChem CID 54010572) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-isocyanatoprop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-isocyanatoprop-1-en-2-ylbenzene
PubChem CID54010572
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-isocyanatoprop-1-en-2-ylbenzene
SMILESCC(=CN=C=O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-9(7-11-8-12)10-5-3-2-4-6-10/h2-7H,1H3
InChIKeyKSBBFJIXXZOSBB-UHFFFAOYSA-N
XLogP2.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.38
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

Phenethyl isocyanate
CID 160602
Benzyl isocyanate
CID 76639
(S)-(-)-1-Phenylethyl isocyanate
CID 2724173
1-(Isocyanatomethyl)-2-methylbenzene
CID 2733386
1-(Isocyanatomethyl)-4-methylbenzene
CID 2733388
(R)-(+)-1-Phenylethyl isocyanate
CID 7018262
3-Phenylpropyl isocyanate
CID 3427666
4-Phenylbutyl isocyanate
CID 15932353
alpha-Methylbenzyl isocyanate
CID 85760
1-Methyl-5-phenyl-2(1H)-pyrimidinone
CID 2750142
1-Ethyl-4-(2-isocyanatoethyl)benzene
CID 4575623
1-Fluoro-2-(2-isocyanatoethyl)benzene
CID 4588683

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoprop-1-en-2-ylbenzene?
The IUPAC name of 1-isocyanatoprop-1-en-2-ylbenzene (CID 54010572) is 1-isocyanatoprop-1-en-2-ylbenzene.
What is the SMILES notation for 1-isocyanatoprop-1-en-2-ylbenzene?
The canonical SMILES for 1-isocyanatoprop-1-en-2-ylbenzene is CC(=CN=C=O)c1ccccc1.
What is the InChIKey of 1-isocyanatoprop-1-en-2-ylbenzene?
The InChIKey is KSBBFJIXXZOSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-9(7-11-8-12)10-5-3-2-4-6-10/h2-7H,1H3.
What are the key properties of 1-isocyanatoprop-1-en-2-ylbenzene?
1-isocyanatoprop-1-en-2-ylbenzene has a molecular weight of 159.19 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoprop-1-en-2-ylbenzene is sourced from PubChem (CID 54010572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).