6-isocyanonaphthalene-2-carbonyl chloride

C12H6ClNO — CID 20649540

IUPAC6-isocyanonaphthalene-2-carbonyl chloride
SMILES[C-]#[N+]c1ccc2cc(C(=O)Cl)ccc2c1
InChIInChI=1S/C12H6ClNO/c1-14-11-5-4-8-6-10(12(13)15)3-2-9(8)7-11/h2-7H
InChIKeyPJMAPRXBSQRJNL-UHFFFAOYSA-N
MW215.64 g/mol
LogP3.77
Rot. Bonds1

About 6-isocyanonaphthalene-2-carbonyl chloride

6-isocyanonaphthalene-2-carbonyl chloride (PubChem CID 20649540) has the molecular formula C12H6ClNO and a molecular weight of 215.64 g/mol. Its IUPAC name is 6-isocyanonaphthalene-2-carbonyl chloride.

Molecular Properties

Compound Name6-isocyanonaphthalene-2-carbonyl chloride
PubChem CID20649540
Molecular FormulaC12H6ClNO
Molecular Weight215.64 g/mol
Exact Mass215.01
IUPAC Name6-isocyanonaphthalene-2-carbonyl chloride
SMILES[C-]#[N+]c1ccc2cc(C(=O)Cl)ccc2c1
InChIInChI=1S/C12H6ClNO/c1-14-11-5-4-8-6-10(12(13)15)3-2-9(8)7-11/h2-7H
InChIKeyPJMAPRXBSQRJNL-UHFFFAOYSA-N
XLogP3.77
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanonaphthalene-2-carbonyl chloride?
The IUPAC name of 6-isocyanonaphthalene-2-carbonyl chloride (CID 20649540) is 6-isocyanonaphthalene-2-carbonyl chloride.
What is the SMILES notation for 6-isocyanonaphthalene-2-carbonyl chloride?
The canonical SMILES for 6-isocyanonaphthalene-2-carbonyl chloride is [C-]#[N+]c1ccc2cc(C(=O)Cl)ccc2c1.
What is the InChIKey of 6-isocyanonaphthalene-2-carbonyl chloride?
The InChIKey is PJMAPRXBSQRJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO/c1-14-11-5-4-8-6-10(12(13)15)3-2-9(8)7-11/h2-7H.
What are the key properties of 6-isocyanonaphthalene-2-carbonyl chloride?
6-isocyanonaphthalene-2-carbonyl chloride has a molecular weight of 215.64 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanonaphthalene-2-carbonyl chloride is sourced from PubChem (CID 20649540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).