2-chloro-1-ethenyl-3-isocyanatobenzene

C9H6ClNO — CID 139696318

IUPAC2-chloro-1-ethenyl-3-isocyanatobenzene
SMILESC=Cc1cccc(N=C=O)c1Cl
InChIInChI=1S/C9H6ClNO/c1-2-7-4-3-5-8(9(7)10)11-6-12/h2-5H,1H2
InChIKeyNIKITOQUFXINIF-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.95
Rot. Bonds2

About 2-chloro-1-ethenyl-3-isocyanatobenzene

2-chloro-1-ethenyl-3-isocyanatobenzene (PubChem CID 139696318) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 2-chloro-1-ethenyl-3-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-ethenyl-3-isocyanatobenzene
PubChem CID139696318
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name2-chloro-1-ethenyl-3-isocyanatobenzene
SMILESC=Cc1cccc(N=C=O)c1Cl
InChIInChI=1S/C9H6ClNO/c1-2-7-4-3-5-8(9(7)10)11-6-12/h2-5H,1H2
InChIKeyNIKITOQUFXINIF-UHFFFAOYSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethenyl-3-isocyanatobenzene?
The IUPAC name of 2-chloro-1-ethenyl-3-isocyanatobenzene (CID 139696318) is 2-chloro-1-ethenyl-3-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-ethenyl-3-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-ethenyl-3-isocyanatobenzene is C=Cc1cccc(N=C=O)c1Cl.
What is the InChIKey of 2-chloro-1-ethenyl-3-isocyanatobenzene?
The InChIKey is NIKITOQUFXINIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c1-2-7-4-3-5-8(9(7)10)11-6-12/h2-5H,1H2.
What are the key properties of 2-chloro-1-ethenyl-3-isocyanatobenzene?
2-chloro-1-ethenyl-3-isocyanatobenzene has a molecular weight of 179.61 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethenyl-3-isocyanatobenzene is sourced from PubChem (CID 139696318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).