1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile

C14H12N2 — CID 161168076

IUPAC1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile
SMILES[C-]#[N+]C1(C)c2ccccc2C(C)=CC1C#N
InChIInChI=1S/C14H12N2/c1-10-8-11(9-15)14(2,16-3)13-7-5-4-6-12(10)13/h4-8,11H,1-2H3
InChIKeyFVVJRIKZWQEDEH-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.38
Rot. Bonds

About 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile

1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile (PubChem CID 161168076) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile
PubChem CID161168076
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile
SMILES[C-]#[N+]C1(C)c2ccccc2C(C)=CC1C#N
InChIInChI=1S/C14H12N2/c1-10-8-11(9-15)14(2,16-3)13-7-5-4-6-12(10)13/h4-8,11H,1-2H3
InChIKeyFVVJRIKZWQEDEH-UHFFFAOYSA-N
XLogP3.38
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.38
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 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile?
The IUPAC name of 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile (CID 161168076) is 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile.
What is the SMILES notation for 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile?
The canonical SMILES for 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile is [C-]#[N+]C1(C)c2ccccc2C(C)=CC1C#N.
What is the InChIKey of 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile?
The InChIKey is FVVJRIKZWQEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2/c1-10-8-11(9-15)14(2,16-3)13-7-5-4-6-12(10)13/h4-8,11H,1-2H3.
What are the key properties of 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile?
1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile has a molecular weight of 208.26 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile is sourced from PubChem (CID 161168076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).