1-chloro-4-isocyanatobenzene;isocyanic acid

C8H5ClN2O2 — CID 174743412

IUPAC1-chloro-4-isocyanatobenzene;isocyanic acid
SMILESN=C=O.O=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C7H4ClNO.CHNO/c8-6-1-3-7(4-2-6)9-5-10;2-1-3/h1-4H;2H
InChIKeyOIAUVHRWUZOZPH-UHFFFAOYSA-N
MW196.59 g/mol
LogP2.21
Rot. Bonds1

About 1-chloro-4-isocyanatobenzene;isocyanic acid

1-chloro-4-isocyanatobenzene;isocyanic acid (PubChem CID 174743412) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 1-chloro-4-isocyanatobenzene;isocyanic acid.

Molecular Properties

Compound Name1-chloro-4-isocyanatobenzene;isocyanic acid
PubChem CID174743412
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name1-chloro-4-isocyanatobenzene;isocyanic acid
SMILESN=C=O.O=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C7H4ClNO.CHNO/c8-6-1-3-7(4-2-6)9-5-10;2-1-3/h1-4H;2H
InChIKeyOIAUVHRWUZOZPH-UHFFFAOYSA-N
XLogP2.21
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-chloro-4-isocyanatobenzene;isocyanic acid?
The IUPAC name of 1-chloro-4-isocyanatobenzene;isocyanic acid (CID 174743412) is 1-chloro-4-isocyanatobenzene;isocyanic acid.
What is the SMILES notation for 1-chloro-4-isocyanatobenzene;isocyanic acid?
The canonical SMILES for 1-chloro-4-isocyanatobenzene;isocyanic acid is N=C=O.O=C=Nc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-isocyanatobenzene;isocyanic acid?
The InChIKey is OIAUVHRWUZOZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO.CHNO/c8-6-1-3-7(4-2-6)9-5-10;2-1-3/h1-4H;2H.
What are the key properties of 1-chloro-4-isocyanatobenzene;isocyanic acid?
1-chloro-4-isocyanatobenzene;isocyanic acid has a molecular weight of 196.59 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanatobenzene;isocyanic acid is sourced from PubChem (CID 174743412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).