1-(3-azidoprop-1-enyl)-3-isocyanatobenzene

C10H8N4O — CID 150707684

IUPAC1-(3-azidoprop-1-enyl)-3-isocyanatobenzene
SMILES[N-]=[N+]=NCC=Cc1cccc(N=C=O)c1
InChIInChI=1S/C10H8N4O/c11-14-13-6-2-4-9-3-1-5-10(7-9)12-8-15/h1-5,7H,6H2
InChIKeyJNFCSZLXOGCWAK-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.98
Rot. Bonds4

About 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene

1-(3-azidoprop-1-enyl)-3-isocyanatobenzene (PubChem CID 150707684) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene.

Molecular Properties

Compound Name1-(3-azidoprop-1-enyl)-3-isocyanatobenzene
PubChem CID150707684
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name1-(3-azidoprop-1-enyl)-3-isocyanatobenzene
SMILES[N-]=[N+]=NCC=Cc1cccc(N=C=O)c1
InChIInChI=1S/C10H8N4O/c11-14-13-6-2-4-9-3-1-5-10(7-9)12-8-15/h1-5,7H,6H2
InChIKeyJNFCSZLXOGCWAK-UHFFFAOYSA-N
XLogP2.98
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(3-azidoprop-1-enyl)-3-ethoxybenzene
CID 169461665
1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine
CID 169462444
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
4-(3-azidoprop-1-enyl)-1,2-dimethylbenzene
CID 150434648
4-[3-(3-azidoprop-1-enyl)phenyl]morpholine
CID 169462503
4-(3-azidoprop-1-enyl)-1-chloro-2-(chloromethyl)benzene
CID 169461583
5-(3-azidoprop-1-enyl)isoindole-1,3-dione
CID 169462453
2-(3-azidoprop-1-enyl)benzaldehyde
CID 169461381
N-diazo-3-isocyanatobenzenesulfonamide
CID 23454245
1-(3-azidoprop-1-enyl)-4-chlorobenzene
CID 141280694
5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one
CID 169461898
4-(3-azidoprop-1-enyl)-2-fluorobenzonitrile
CID 169461754

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene?
The IUPAC name of 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene (CID 150707684) is 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene.
What is the SMILES notation for 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene?
The canonical SMILES for 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene is [N-]=[N+]=NCC=Cc1cccc(N=C=O)c1.
What is the InChIKey of 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene?
The InChIKey is JNFCSZLXOGCWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c11-14-13-6-2-4-9-3-1-5-10(7-9)12-8-15/h1-5,7H,6H2.
What are the key properties of 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene?
1-(3-azidoprop-1-enyl)-3-isocyanatobenzene has a molecular weight of 200.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoprop-1-enyl)-3-isocyanatobenzene is sourced from PubChem (CID 150707684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).