1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene

C13H15NO — CID 173106295

IUPAC1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene
SMILESCC=C(CC)c1cccc(CN=C=O)c1
InChIInChI=1S/C13H15NO/c1-3-12(4-2)13-7-5-6-11(8-13)9-14-10-15/h3,5-8H,4,9H2,1-2H3
InChIKeyUSGHQPIGGZZKEF-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.34
Rot. Bonds4

About 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene

1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene (PubChem CID 173106295) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene
PubChem CID173106295
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene
SMILESCC=C(CC)c1cccc(CN=C=O)c1
InChIInChI=1S/C13H15NO/c1-3-12(4-2)13-7-5-6-11(8-13)9-14-10-15/h3,5-8H,4,9H2,1-2H3
InChIKeyUSGHQPIGGZZKEF-UHFFFAOYSA-N
XLogP3.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.34
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

(E)-1-[3-(isocyanatomethyl)phenyl]-N-phenylmethoxyethanimine
CID 18388874
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
1-(isocyanatomethyl)-3-nitrosobenzene
CID 88911832
1-methoxy-3-pent-2-en-3-ylbenzene
CID 54347548
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152
N-[3-(isocyanatomethyl)phenyl]iminoformamide
CID 91491878
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
(Z)-2-(3-ethylphenyl)-N-methylbut-1-en-1-amine
CID 142246468
1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 163909782
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
3-(isothiocyanatomethyl)-N-methylbenzamide
CID 16664203

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene?
The IUPAC name of 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene (CID 173106295) is 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene?
The canonical SMILES for 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene is CC=C(CC)c1cccc(CN=C=O)c1.
What is the InChIKey of 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene?
The InChIKey is USGHQPIGGZZKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-12(4-2)13-7-5-6-11(8-13)9-14-10-15/h3,5-8H,4,9H2,1-2H3.
What are the key properties of 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene?
1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene has a molecular weight of 201.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene is sourced from PubChem (CID 173106295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).