5-chloro-3-isocyanato-2-methylfuran

C6H4ClNO2 — CID 83914170

IUPAC5-chloro-3-isocyanato-2-methylfuran
SMILESCc1oc(Cl)cc1N=C=O
InChIInChI=1S/C6H4ClNO2/c1-4-5(8-3-9)2-6(7)10-4/h2H,1H3
InChIKeyITAMNRKIECILQX-UHFFFAOYSA-N
MW157.56 g/mol
LogP2.21
Rot. Bonds1

About 5-chloro-3-isocyanato-2-methylfuran

5-chloro-3-isocyanato-2-methylfuran (PubChem CID 83914170) has the molecular formula C6H4ClNO2 and a molecular weight of 157.56 g/mol. Its IUPAC name is 5-chloro-3-isocyanato-2-methylfuran.

Molecular Properties

Compound Name5-chloro-3-isocyanato-2-methylfuran
PubChem CID83914170
Molecular FormulaC6H4ClNO2
Molecular Weight157.56 g/mol
Exact Mass156.99
IUPAC Name5-chloro-3-isocyanato-2-methylfuran
SMILESCc1oc(Cl)cc1N=C=O
InChIInChI=1S/C6H4ClNO2/c1-4-5(8-3-9)2-6(7)10-4/h2H,1H3
InChIKeyITAMNRKIECILQX-UHFFFAOYSA-N
XLogP2.21
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.56
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-chloro-3-isocyanato-2-methylfuran?
The IUPAC name of 5-chloro-3-isocyanato-2-methylfuran (CID 83914170) is 5-chloro-3-isocyanato-2-methylfuran.
What is the SMILES notation for 5-chloro-3-isocyanato-2-methylfuran?
The canonical SMILES for 5-chloro-3-isocyanato-2-methylfuran is Cc1oc(Cl)cc1N=C=O.
What is the InChIKey of 5-chloro-3-isocyanato-2-methylfuran?
The InChIKey is ITAMNRKIECILQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO2/c1-4-5(8-3-9)2-6(7)10-4/h2H,1H3.
What are the key properties of 5-chloro-3-isocyanato-2-methylfuran?
5-chloro-3-isocyanato-2-methylfuran has a molecular weight of 157.56 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-isocyanato-2-methylfuran is sourced from PubChem (CID 83914170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).