7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran

C12H12ClNO — CID 171424762

IUPAC7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]c1cc(Cl)c2c(c1C(C)C)CCO2
InChIInChI=1S/C12H12ClNO/c1-7(2)11-8-4-5-15-12(8)9(13)6-10(11)14-3/h6-7H,4-5H2,1-2H3
InChIKeyDCNOUEHRXMHEFI-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.95
Rot. Bonds1

About 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran

7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran (PubChem CID 171424762) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran
PubChem CID171424762
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]c1cc(Cl)c2c(c1C(C)C)CCO2
InChIInChI=1S/C12H12ClNO/c1-7(2)11-8-4-5-15-12(8)9(13)6-10(11)14-3/h6-7H,4-5H2,1-2H3
InChIKeyDCNOUEHRXMHEFI-UHFFFAOYSA-N
XLogP3.95
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran (CID 171424762) is 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran is [C-]#[N+]c1cc(Cl)c2c(c1C(C)C)CCO2.
What is the InChIKey of 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran?
The InChIKey is DCNOUEHRXMHEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-7(2)11-8-4-5-15-12(8)9(13)6-10(11)14-3/h6-7H,4-5H2,1-2H3.
What are the key properties of 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran?
7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran has a molecular weight of 221.69 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 171424762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).