6-isocyano-3,4-dihydro-2H-naphthalen-1-one

C11H9NO — CID 20814711

IUPAC6-isocyano-3,4-dihydro-2H-naphthalen-1-one
SMILES[C-]#[N+]c1ccc2c(c1)CCCC2=O
InChIInChI=1S/C11H9NO/c1-12-9-5-6-10-8(7-9)3-2-4-11(10)13/h5-7H,2-4H2
InChIKeyJAHDPCBYQWTLTR-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.76
Rot. Bonds

About 6-isocyano-3,4-dihydro-2H-naphthalen-1-one

6-isocyano-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20814711) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 6-isocyano-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-isocyano-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20814711
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name6-isocyano-3,4-dihydro-2H-naphthalen-1-one
SMILES[C-]#[N+]c1ccc2c(c1)CCCC2=O
InChIInChI=1S/C11H9NO/c1-12-9-5-6-10-8(7-9)3-2-4-11(10)13/h5-7H,2-4H2
InChIKeyJAHDPCBYQWTLTR-UHFFFAOYSA-N
XLogP2.76
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.76
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 6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-isocyano-3,4-dihydro-2H-naphthalen-1-one (CID 20814711) is 6-isocyano-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-isocyano-3,4-dihydro-2H-naphthalen-1-one is [C-]#[N+]c1ccc2c(c1)CCCC2=O.
What is the InChIKey of 6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JAHDPCBYQWTLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-12-9-5-6-10-8(7-9)3-2-4-11(10)13/h5-7H,2-4H2.
What are the key properties of 6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
6-isocyano-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 171.20 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20814711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).